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 OrderingNM |
Formation Energy / Atom-2.254 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density3.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.187 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 294.5 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 196.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 255.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 179.7 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 270.5 |
GaAs (mp-2534) | <1 1 0> | <1 -1 1> | 239.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 239.6 |
GaN (mp-804) | <1 0 1> | <1 -1 0> | 94.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 270.5 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 294.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 270.5 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 1> | 239.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 239.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 -1> | 163.5 |
CdS (mp-672) | <0 0 1> | <0 1 -1> | 245.3 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 294.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 239.6 |
LiF (mp-1138) | <1 1 0> | <0 1 -1> | 163.5 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 294.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 239.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 261.7 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 239.6 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 270.5 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 242.1 |
BN (mp-984) | <0 0 1> | <1 -1 0> | 283.9 |
BN (mp-984) | <1 0 1> | <1 1 0> | 121.0 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 261.7 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 239.6 |
Mg (mp-153) | <1 0 1> | <1 -1 -1> | 207.9 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 270.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 -1> | 245.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 239.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 239.6 |
Al (mp-134) | <1 1 0> | <0 1 -1> | 163.5 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 179.7 |
GaP (mp-2490) | <1 1 1> | <0 1 0> | 270.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 261.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 299.5 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 170.1 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 179.7 |
CdTe (mp-406) | <1 1 0> | <1 -1 0> | 189.3 |
TbScO3 (mp-31119) | <1 0 1> | <0 1 0> | 270.5 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 239.6 |
TeO2 (mp-2125) | <1 0 0> | <1 -1 0> | 283.9 |
Ni (mp-23) | <1 0 0> | <0 1 -1> | 245.3 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 119.8 |
InSb (mp-20012) | <1 1 0> | <1 -1 0> | 189.3 |
SiC (mp-7631) | <0 0 1> | <1 -1 0> | 283.9 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 239.6 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 299.5 |
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 |
---|---|---|---|
VFeO4 (mp-540630) | 0.2937 | 0.415 | 3 |
LiReO4 (mp-540946) | 0.2802 | 0.000 | 3 |
AlVO4 (mp-18827) | 0.3888 | 0.000 | 3 |
ZnMoO4 (mp-25085) | 0.1761 | 0.000 | 3 |
LiFeF4 (mp-777920) | 0.3194 | 0.087 | 3 |
LiTi3P3O13 (mp-1012865) | 0.4489 | 0.065 | 4 |
Mn3V6(FeO6)4 (mp-567051) | 0.4403 | 0.004 | 4 |
LiIn(MoO4)2 (mp-619770) | 0.3870 | 0.018 | 4 |
Ca3V6(FeO6)4 (mvc-7981) | 0.4660 | 0.015 | 4 |
Ca3Fe4(WO4)6 (mvc-8255) | 0.4688 | 0.111 | 4 |
LiVP2HO8 (mp-850369) | 0.7076 | 0.105 | 5 |
LiVP2HO8 (mp-780110) | 0.6598 | 0.100 | 5 |
LiV3Fe2CuO12 (mp-767459) | 0.4731 | 2.323 | 5 |
LiVP2HO8 (mp-850512) | 0.6730 | 0.100 | 5 |
Al2CuSi2O7F2 (mp-557084) | 0.6823 | 0.034 | 5 |
LiMnVP2(O4F)2 (mp-778336) | 0.6956 | 0.001 | 6 |
LiVFeP2(O4F)2 (mp-777635) | 0.6700 | 0.026 | 6 |
LiVCrP2(O4F)2 (mp-767464) | 0.6698 | 0.152 | 6 |
LiVCrP2(O4F)2 (mp-765118) | 0.7121 | 0.111 | 6 |
LiVCrP2(O4F)2 (mp-765173) | 0.7118 | 0.018 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Li_sv Mg_pv In_d Mo_pv O |
Final Energy/Atom-6.6515 eV |
Corrected Energy-277.4960 eV
-277.4960 eV = -239.4550 eV (uncorrected energy) - 21.1860 eV (MP Advanced Correction) - 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)