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-2.852 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. |
Density2.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.803 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 1 0> | 246.4 |
C (mp-48) | <1 0 0> | <0 1 1> | 212.0 |
C (mp-48) | <1 0 1> | <0 1 0> | 246.4 |
C (mp-48) | <1 1 1> | <0 1 0> | 246.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 197.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 93.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 246.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 344.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 344.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 295.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 281.6 |
BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 136.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 246.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 252.6 |
KCl (mp-23193) | <1 1 1> | <1 0 -1> | 136.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 197.1 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 147.8 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 136.3 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 252.6 |
InP (mp-20351) | <1 1 1> | <0 1 0> | 246.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 246.4 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 93.9 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 93.9 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 295.6 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 0> | 246.4 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 93.9 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 295.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 344.9 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 93.9 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 197.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 136.3 |
BN (mp-984) | <1 0 1> | <0 1 0> | 246.4 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 136.3 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 136.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 246.4 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 1 0> | 246.4 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 246.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 252.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 126.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 246.4 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 344.9 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 344.9 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 93.9 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 252.6 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 147.8 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 281.6 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 344.9 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 344.9 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 344.9 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 197.1 |
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 |
---|---|---|---|
GeP2O7 (mp-28883) | 0.2479 | 0.000 | 3 |
Cr(PO3)3 (mp-566845) | 0.1776 | 0.000 | 3 |
VP2O7 (mp-25631) | 0.2546 | 0.002 | 3 |
TiAs2O7 (mp-17196) | 0.2020 | 0.000 | 3 |
V2P5O16 (mp-32410) | 0.2587 | 0.005 | 3 |
VFe(P2O7)2 (mp-767722) | 0.3726 | 0.011 | 4 |
CoP3NO9 (mp-863286) | 0.4087 | 0.382 | 4 |
VCr(P2O7)2 (mp-767779) | 0.3508 | 0.021 | 4 |
MnV(P2O7)2 (mp-774043) | 0.4014 | 0.010 | 4 |
LiFe(PO3)4 (mp-31784) | 0.4088 | 0.038 | 4 |
Nb2O5 (mp-776896) | 0.4398 | 0.059 | 2 |
As2O5 (mp-555434) | 0.5928 | 0.000 | 2 |
V5O12 (mp-778252) | 0.7478 | 0.003 | 2 |
As2O5 (mp-1788) | 0.5833 | 0.000 | 2 |
VCrP2(O4F)2 (mp-765139) | 0.5279 | 0.041 | 5 |
MgCr3Se2(SO6)4 (mp-769544) | 0.5235 | 0.249 | 5 |
MnVP2(O4F)2 (mp-777435) | 0.5147 | 0.003 | 5 |
MgCr3Se3(SO8)3 (mp-773999) | 0.4982 | 0.263 | 5 |
VFeP2(O4F)2 (mp-778349) | 0.5175 | 0.038 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al P O |
Final Energy/Atom-7.3289 eV |
Corrected Energy-406.3850 eV
-406.3850 eV = -381.1025 eV (uncorrected energy) - 25.2824 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)