Final Magnetic Moment0.012 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.704 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density6.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiBiO3 + Li3BiO4 + Bi4O7 |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 -1> | 179.0 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 290.3 |
AlN (mp-661) | <0 0 1> | <0 1 -1> | 179.0 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 268.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 333.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 333.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 166.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 290.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 116.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 333.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 333.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 277.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 277.8 |
CdS (mp-672) | <1 0 0> | <1 -1 0> | 255.2 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 210.1 |
LiF (mp-1138) | <1 0 0> | <0 1 -1> | 268.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 290.3 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 210.1 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 290.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 277.8 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 277.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 277.8 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 116.1 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 333.3 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 1 1> | 210.1 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 -1 1> | 137.5 |
PbS (mp-21276) | <1 0 0> | <1 -1 0> | 255.2 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 333.3 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 277.8 |
Ni (mp-23) | <1 0 0> | <0 1 1> | 280.2 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 277.8 |
BaTiO3 (mp-5986) | <1 0 0> | <1 -1 0> | 255.2 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 166.7 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 277.8 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 166.7 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 277.8 |
SiC (mp-11714) | <1 0 1> | <1 1 0> | 228.2 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 333.3 |
Ga2O3 (mp-886) | <1 0 0> | <1 -1 0> | 127.6 |
Ga2O3 (mp-886) | <1 1 -1> | <0 0 1> | 166.7 |
Si (mp-149) | <1 0 0> | <0 0 1> | 333.3 |
Si (mp-149) | <1 1 0> | <0 0 1> | 166.7 |
Au (mp-81) | <1 1 0> | <0 1 0> | 290.3 |
Au (mp-81) | <1 1 1> | <0 0 1> | 277.8 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 174.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 222.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 277.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 277.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 277.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 277.8 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn2ZnO4 (mvc-12055) | 0.5591 | 0.415 | 3 |
Mg(BiO2)2 (mvc-5121) | 0.5605 | 0.143 | 3 |
La2Cd2O5 (mp-770847) | 0.5488 | 0.079 | 3 |
Sn2N2O (mp-773830) | 0.5359 | 0.063 | 3 |
Li4(CoO2)7 (mp-699137) | 0.5538 | 0.171 | 3 |
Li6Mn5CoO12 (mp-861128) | 0.4428 | 0.049 | 4 |
Li3CoO2F (mp-764007) | 0.5451 | 0.108 | 4 |
Li2MnOF3 (mp-861556) | 0.5089 | 0.072 | 4 |
LiFe2OF3 (mp-761327) | 0.4574 | 0.197 | 4 |
Li2CuSbO5 (mp-753557) | 0.5416 | 0.065 | 4 |
Sr4N3 (mp-685023) | 0.6435 | 0.191 | 2 |
Fe3O4 (mp-705416) | 0.7402 | 0.146 | 2 |
Fe3O4 (mp-715275) | 0.6413 | 0.748 | 2 |
Cr3O4 (mp-772696) | 0.6343 | 0.082 | 2 |
Ge3N4 (mp-641541) | 0.7433 | 0.208 | 2 |
Li4Mn3V2Sb3O16 (mp-775695) | 0.4899 | 0.382 | 5 |
Li4Mn3Nb3(FeO8)2 (mp-762415) | 0.4902 | 0.102 | 5 |
Li4Mn3Cr2Sb3O16 (mp-764395) | 0.4967 | 0.072 | 5 |
Li4Ti2Fe3Sb3O16 (mp-767243) | 0.5196 | 0.066 | 5 |
Li4V3Cr3(CuO8)2 (mp-778230) | 0.5022 | 0.114 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Bi O |
Final Energy/Atom-5.3251 eV |
Corrected Energy-240.5106 eV
-240.5106 eV = -223.6557 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)