Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.892 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density3.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2O3 + Li2Si2O5 |
Band Gap2.268 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 138.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 138.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 138.9 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 213.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 195.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 213.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 138.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 69.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 277.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 284.8 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 213.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 277.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 277.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 138.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 195.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 142.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 277.9 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 142.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 208.4 |
Te2W (mp-22693) | <1 1 0> | <0 1 0> | 213.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 277.9 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 213.6 |
Al (mp-134) | <1 1 1> | <0 1 0> | 142.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 138.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 208.4 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 284.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 277.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 99.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 277.9 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 208.4 |
Fe3O4 (mp-19306) | <1 1 0> | <0 0 1> | 208.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 195.5 |
C (mp-66) | <1 1 0> | <0 1 0> | 71.2 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 277.9 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 284.8 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 277.9 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 0 1> | 208.4 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 213.6 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 277.9 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 277.9 |
Ni (mp-23) | <1 0 0> | <0 1 1> | 99.5 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 69.5 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 208.4 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 284.8 |
Ni (mp-23) | <1 1 1> | <0 1 0> | 213.6 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 138.9 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 195.5 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 213.6 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 277.9 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 284.8 |
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 |
---|---|---|---|
MgSiO3 (mp-642216) | 0.5705 | 0.144 | 3 |
MgSiO3 (mp-557803) | 0.4896 | 0.031 | 3 |
MgSiO3 (mp-1020125) | 0.5739 | 0.029 | 3 |
MgSiO3 (mp-1020118) | 0.5269 | 0.036 | 3 |
MgSiO3 (mp-1020124) | 0.4941 | 0.028 | 3 |
Li4Cr2Si4O13 (mp-762874) | 0.1948 | 0.040 | 4 |
Li4Fe2Si4O13 (mp-762844) | 0.1652 | 0.392 | 4 |
Li2Si2WO7 (mp-767008) | 0.3636 | 0.065 | 4 |
Li2NiP2O7 (mp-767985) | 0.4061 | 0.034 | 4 |
Li4Ti2Si4O13 (mp-765243) | 0.2019 | 0.083 | 4 |
CrO2 (mvc-11581) | 0.7309 | 0.166 | 2 |
VO2 (mvc-6918) | 0.7372 | 0.095 | 2 |
Li4VP2(O4F)2 (mp-782668) | 0.5172 | 0.026 | 5 |
Li4CrP2(O4F)2 (mp-763239) | 0.6062 | 0.102 | 5 |
Li3CrBPO7 (mp-770034) | 0.6031 | 0.077 | 5 |
Li4Ni2P4H3O16 (mp-850115) | 0.5964 | 0.057 | 5 |
KNa2Zn3(PO4)3 (mp-14536) | 0.5591 | 0.001 | 5 |
Sr2Er2Al3Si5N11O3 (mp-685002) | 0.7246 | 0.448 | 6 |
Ba2Ho2Al3Si5N11O3 (mp-684935) | 0.7199 | 0.552 | 6 |
CaMg2TiAl2SiO10 (mp-534863) | 0.7112 | 0.026 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.6708 | 0.000 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7049 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Si O |
Final Energy/Atom-7.2106 eV |
Corrected Energy-713.3468 eV
-713.3468 eV = -663.3717 eV (uncorrected energy) - 36.5191 eV (MP Anion Correction) - 13.4560 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)