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-2.791 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.060 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. |
Density2.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + V2O3 |
Band Gap2.687 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 136.0 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 158.0 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 52.7 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 146.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 134.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 134.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 89.7 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 249.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 134.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 139.3 |
BaF2 (mp-1029) | <1 1 1> | <1 1 -1> | 262.0 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 87.3 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 208.9 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 248.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 278.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 224.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 219.6 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 202.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 139.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 165.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 210.7 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 208.9 |
InAs (mp-20305) | <1 1 1> | <1 1 -1> | 262.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 210.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 224.3 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 248.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 139.3 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 248.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 134.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 316.1 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 210.7 |
LiF (mp-1138) | <1 1 1> | <1 1 -1> | 87.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 263.4 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 208.9 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 179.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 292.8 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 208.9 |
Ag (mp-124) | <1 1 1> | <1 1 -1> | 87.3 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 262.0 |
GaSe (mp-1943) | <0 0 1> | <1 1 -1> | 87.3 |
BN (mp-984) | <0 0 1> | <1 1 -1> | 87.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 314.0 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 248.5 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 158.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 134.6 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 73.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 263.4 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 158.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 134.6 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 248.5 |
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 |
---|---|---|---|
Be(GaO2)2 (mp-676950) | 0.3164 | 0.116 | 3 |
Li2CrO4 (mp-769767) | 0.4077 | 0.020 | 3 |
Zn2SiO4 (mp-1020636) | 0.4016 | 0.052 | 3 |
Li2SO4 (mp-4556) | 0.4055 | 0.000 | 3 |
Li2BeF4 (mp-4622) | 0.4020 | 0.000 | 3 |
LiCuPO4 (mp-758430) | 0.1984 | 0.060 | 4 |
LiFeSiO4 (mp-762656) | 0.2497 | 0.070 | 4 |
LiFeSiO4 (mp-762639) | 0.1740 | 0.021 | 4 |
LiCoPO4 (mp-761677) | 0.2560 | 0.001 | 4 |
LiFePO4 (mp-761469) | 0.2588 | 0.008 | 4 |
Cr3N4 (mp-1014369) | 0.6358 | 0.114 | 2 |
Si3N4 (mp-2245) | 0.6520 | 0.000 | 2 |
SiC2 (mp-1019097) | 0.6242 | 0.562 | 2 |
CN2 (mp-1077595) | 0.6279 | 0.691 | 2 |
Ti3N4 (mp-1080190) | 0.6217 | 0.119 | 2 |
Be3Fe4Si3SO12 (mp-627398) | 0.6452 | 0.031 | 5 |
YAl6Si18(N15O)2 (mp-677127) | 0.6432 | 0.092 | 5 |
Li4Ga3Si3IO12 (mp-557112) | 0.5959 | 0.000 | 5 |
Li4Ga3Si3BrO12 (mp-556649) | 0.6288 | 0.000 | 5 |
YAl6Si30(N15O)3 (mp-677140) | 0.6382 | 0.084 | 5 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.6365 | 0.003 | 6 |
C (mp-680372) | 0.7340 | 0.407 | 1 |
C (mp-568410) | 0.6294 | 0.507 | 1 |
C (mp-1008374) | 0.6638 | 0.437 | 1 |
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-7.3219 eV |
Corrected Energy-222.9765 eV
-222.9765 eV = -205.0118 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 6.7280 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)