Li2O
(mv_id: mv-31324330)

Number of Elements 2
Chemical system Li-O
Number of sites 6
M3GNet IAP Relaxation Results
Relaxed energy -28.4503 eV
Relaxed Ehull 0.0128 eV/atom
Property Predictions
Property Value Units Model
E_f -2.0843 eV/atom m3gnet vmatbench_0.0.1.0
E_g 4.6621 eV m3gnet v0.0.1
K 69.5613 GPa m3gnet v0.0.1
G 69.9766 GPa m3gnet v0.0.1
metal_prob 0.0678 None m3gnet v0.0.1
e_above_hull_from_E_f -0.0227 eV/atom m3gnet vmatbench_0.0.1.0
E_g_exp 5.7096 eV m3gnet-4fi-megnet vmf_2020.pbe_gllb_hse_exp_disorder
E_g_hse 6.6656 eV m3gnet-4fi-megnet vmf_2020.pbe_gllb_hse_exp_disorder
Relaxed lattice parameters
a 3.2897
b 5.6938
c 3.2851
alpha 106.8167
beta 120.0461
gamma 90.0000
Relaxed coordinates
Species a b c
Li 0.8751 0.6255 0.7502
Li 0.1249 0.3745 0.2498
O 0.2515 0.7501 0.5030
O 0.7485 0.2499 0.4970
Li 0.6282 0.8747 0.2565
Li 0.3718 0.1253 0.7435
Source
Parent ICSD_IDs [1570]
Substitution {'K+': 'Li+', 'O2-': 'O2-', 'Tl+': 'Li+'}