Final Magnetic Moment1.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.707 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.132 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. |
Density2.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2SiO3 + Li2Si2O5 + Cr2O3 |
Band Gap3.210 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 62.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 312.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 133.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 312.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 111.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 133.9 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 254.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 187.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 312.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 44.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 223.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 239.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 312.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 111.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 267.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 312.5 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 111.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 133.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 250.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 250.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 267.8 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 250.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 312.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 89.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 313.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 267.8 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 187.8 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 153.8 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 127.4 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 250.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 267.8 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 187.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 313.0 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 222.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 89.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 133.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 89.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 223.2 |
BN (mp-984) | <1 0 0> | <0 1 1> | 76.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 312.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 133.9 |
BN (mp-984) | <1 1 1> | <0 1 1> | 307.6 |
Al (mp-134) | <1 0 0> | <0 1 0> | 250.4 |
Al (mp-134) | <1 1 1> | <0 1 0> | 250.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 133.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 223.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 125.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 313.0 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 187.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 223.2 |
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 |
---|---|---|---|
GaFeO3 (mp-868578) | 0.5577 | 0.037 | 3 |
Cr2PO5 (mp-770913) | 0.5395 | 0.049 | 3 |
Ga7(Fe3O8)3 (mp-767269) | 0.5503 | 0.040 | 3 |
AlFeO3 (mvc-16243) | 0.5502 | 0.044 | 3 |
AlFeO3 (mp-25693) | 0.5534 | 0.044 | 3 |
Li3Si2BiO7 (mp-863427) | 0.4290 | 0.085 | 4 |
Li3MnSi2O7 (mp-780089) | 0.4751 | 0.189 | 4 |
Li3VSi2O7 (mp-767270) | 0.1264 | 0.046 | 4 |
Li3FeSi2O7 (mp-762570) | 0.1322 | 0.207 | 4 |
Li3Ni(PO4)2 (mp-32398) | 0.4607 | 0.079 | 4 |
Sc2O3 (mp-775837) | 0.6338 | 0.082 | 2 |
Mn2O3 (mp-771717) | 0.6045 | 0.088 | 2 |
Fe2O3 (mp-628327) | 0.6420 | 0.749 | 2 |
Al2O3 (mp-2254) | 0.5820 | 0.017 | 2 |
Fe2O3 (mp-715516) | 0.5958 | 0.749 | 2 |
Li4VP2(O4F)2 (mp-782668) | 0.5362 | 0.026 | 5 |
Li3Ni2P2(O4F)2 (mp-762256) | 0.4969 | 0.044 | 5 |
Li2NiPO4F (mp-566629) | 0.5149 | 0.030 | 5 |
Ti13Al4Si2(SbO14)2 (mvc-9081) | 0.5186 | 0.385 | 5 |
Y4Co13Si2(SbO14)2 (mvc-9478) | 0.5347 | 0.137 | 5 |
Sr2Er2Al3Si5N11O3 (mp-685002) | 0.7188 | 0.448 | 6 |
Li2MnVP2(HO5)2 (mp-849445) | 0.7309 | 0.015 | 6 |
Li3MnVP2(O4F)2 (mp-763904) | 0.6926 | 0.034 | 6 |
Li3VCrP2(O4F)2 (mp-766992) | 0.6745 | 0.027 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Si O |
Final Energy/Atom-6.8562 eV |
Corrected Energy-384.2388 eV
-384.2388 eV = -356.5227 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 8.0520 eV (MP Advanced 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)