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-2.180 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. |
Density6.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.523 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 MauguinP2/c [13] |
Hall-P 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 264.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 276.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 153.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 214.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 245.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 244.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 264.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 276.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 276.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 368.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 337.3 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 305.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 183.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 276.0 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 264.3 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 211.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 276.0 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 121.2 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 60.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 121.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 211.5 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 276.0 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 211.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 153.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 214.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 337.3 |
BN (mp-984) | <1 1 0> | <0 1 1> | 244.5 |
BN (mp-984) | <1 1 1> | <0 1 1> | 244.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 92.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 214.7 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 153.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 337.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 306.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 245.3 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 206.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 368.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 214.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 214.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 276.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 368.0 |
Al (mp-134) | <1 0 0> | <0 1 0> | 211.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 368.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 368.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 337.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 92.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 214.7 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 211.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 276.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 276.0 |
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 |
---|---|---|---|
CuReO4 (mp-755115) | 0.3913 | 0.056 | 3 |
GeWO4 (mp-770578) | 0.3317 | 0.160 | 3 |
MnWO4 (mp-19407) | 0.4128 | 0.000 | 3 |
MnMoO4 (mp-19455) | 0.3930 | 0.004 | 3 |
CdWO4 (mp-19387) | 0.3076 | 0.000 | 3 |
InAg(WO4)2 (mp-614383) | 0.1130 | 0.018 | 4 |
InCu(MoO4)2 (mp-618075) | 0.3605 | 0.037 | 4 |
NaFe(WO4)2 (mp-25534) | 0.2547 | 0.156 | 4 |
YFe(WO4)2 (mvc-738) | 0.3491 | 0.019 | 4 |
YAg(WO4)2 (mvc-653) | 0.2765 | 0.009 | 4 |
NbO2 (mp-821) | 0.5529 | 0.003 | 2 |
NbO2 (mp-557057) | 0.5579 | 0.000 | 2 |
TaO2 (mp-510) | 0.5872 | 0.060 | 2 |
WN2 (mp-776321) | 0.5383 | 0.143 | 2 |
TiO2 (mp-1439) | 0.5577 | 0.032 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Na_pv In_d W_pv O |
Final Energy/Atom-6.7832 eV |
Corrected Energy-191.5401 eV
Uncorrected energy = -162.7961 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-4.438 eV/atom x 4.0 atoms) = -17.7520 eV
Corrected energy = -191.5401 eV
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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)