International Journal of Energy Research / 2024 / Article / Tab 1 / Research Article
Phonon DOS-Based Machine Learning Model for Designing High-Performance Solid Electrolytes in Li-Ion Batteries Table 1 A sample list consisting of 50 promising Li compounds with low total phonon band center (<40 meV) out of ~17 K Li compounds that have been used for prediction. Additional information regarding the stability, chemical system, crystal system, and space group is shown as well.
System mp-id Composition Predicted center (meV) Stability (eV/atom) Crystal system Space group Li-S mp-756086 Li5 BiS4 22.65097241 0.0957989225 Orthorhombic mp-766467 LiCuS 23.1757682 0.04040561625 Orthorhombic mp-1153 Li2 S 27.2939112 0 Cubic mp-8430 KLiS 34.74791424 0 Tetragonal mp-30248 LiMoS2 35.81351741 0.02264577313 Triclinic mp-1001786 LiScS2 36.59939717 0 Trigonal mp-1195718 Li4SnS4 36.88014076 0 Orthorhombic mp-867699 Li4TiS4 38.02538759 0.009325313333 Tetragonal mp-30249 Li4GeS4 32.54642619 0 Orthorhombic mp-1188392 LiInS2 33.75133085 0 Orthorhombic mp-767516 Li9 Sb3 S 29.83087585 0.08155559199 Monoclinic mp-755470 Li2 BiS2 26.08057 0.097352 Orthorhombic mp-755470 Li2 BiS2 26.08057 0.097352 Orthorhombic mp-696123 Li10 Sn(PS6 )2 27.61404768 0.0333131094 Tetragonal Li-Se mp-2286 Li2 Se 24.83585183 0 Cubic mp-30100 Li2 B2 Se5 27.25385145 0 Monoclinic mp-10231 LiMnSe2 34.99314872 0.09420128891 Trigonal mp-28603 NaLiSe 35.78187931 0 Orthorhombic mp-1095291 Li2 SnSe3 36.62822339 0 Monoclinic mp-1211446 Li7 PSe6 36.94008782 0 Orthorhombic mp-9250 RbLiSe 38.02751925 0 Tetragonal mp-10618 LiInSe2 32.6480686 0.0813290375 Trigonal mp-15794 LiYSe2 37.11410118 0 Trigonal mp-973793 Li8 SeN2 36.42267101 0 Tetragonal Li-O mp-28592 Li7 Br3 O2 23.60890704 0.02552174042 Tetragonal mp-778878 BaLi4 O3 25.08419013 0.08632171469 Orthorhombic mp-8412 LiCeO2 26.46322331 0.03886750766 Monoclinic mp-29077 LiBiO3 27.79402223 0 Orthorhombic mp-1306939 Li2 CrO3 29.84134526 0.044340775 Monoclinic mp-1173952 Li3 Mn2 O5 33.31552984 0.0227905305 Monoclinic mp-1211142 Li5 IO6 33.78752157 0 Trigonal mp-691115 Li4 Mn5O12 34.41020385 0 Monoclinic mp-14495 Li6 ZnO4 37.09048767 0 Tetragonal mp-756664 LiFeBO3 39.64993618 0.005343331111 Hexagonal Li-Se-O mp-1198324 Li2 B8 SeO15 39.32083332 0 Monoclinic mp-770832 Li2 BSeO4 39.95422648 0.05752937621 Monoclinic mp-1198324 Li2 B8 SeO15 39.32083332 0 Monoclinic Li-S-O mp-1020018 Li5 B(SO4 )4 39.18512326 0.00091758125 Monoclinic mp-1020060 LiB(S2 O7 )2 39.18689863 0 Orthorhombic mp-1020106 LiB(SO4 )2 39.19494269 0 Monoclinic mp-1105750 LiAu(S2 O7 )2 38.23145519 0 Triclinic mp-768754 LiBi2 (SO4 )3 41.126971 0.09646661291 Monoclinic mp-765354 Li2 Co2 (SO4 )3 45.13286191 0.03155810283 Orthorhombic mp-1176804 LiCo(SO4 )2 45.05950178 0.07157163193 Triclinic mp-774921 KLiNiO2 38.36338 0.057834 Monoclinic mp-753282 Li2 MnOF3 34.96503 0.033177 Monoclinic Other mp-15551 Sr2 LiSi3 26.47019383 0 Orthorhombic mp-982974 LiBeAu2 31.21852323 0.002375858125 Cubic mp-29025 Li5 Br2 N 35.82069002 0.003017267559 Orthorhombic mp-1663705 Li7 Ni(O2 F)2 38.07896974 0.09718476679 Triclinic mp-573471 Li17 Sn4 29.18006 0 Cubic
