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-2.386 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density2.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaVO3 |
Band Gap3.039 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 0 1> | 80.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 100.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 140.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 301.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 100.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 321.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 200.9 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 288.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 60.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 82.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 267.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 301.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 165.2 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 285.4 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 320.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 200.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 140.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 60.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 241.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 80.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 261.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 140.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 321.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 140.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 221.0 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 213.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 160.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 267.1 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 165.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 160.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 171.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 281.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 301.4 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 267.1 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 320.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 100.5 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 295.2 |
Te2W (mp-22693) | <1 1 0> | <0 1 1> | 114.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 100.5 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 106.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 160.7 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 228.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 221.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 361.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 341.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 160.7 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 285.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 341.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 100.5 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 228.3 |
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 |
---|---|---|---|
YWN3 (mp-989617) | 0.3793 | 0.024 | 3 |
LaWN3 (mp-989646) | 0.4630 | 0.016 | 3 |
NaV2O5 (mp-765727) | 0.5484 | 0.050 | 3 |
VCdO3 (mp-566829) | 0.4506 | 0.000 | 3 |
LaMoN3 (mp-989534) | 0.5314 | 0.023 | 3 |
CoSb2Br2O3 (mp-561493) | 0.6444 | 0.000 | 4 |
Na5WNO4 (mp-566240) | 0.6975 | 0.053 | 4 |
MgTaBiO5 (mvc-7416) | 0.5558 | 0.079 | 4 |
TaZnBiO5 (mvc-7449) | 0.5088 | 0.117 | 4 |
Na2ZnCl4O3 (mp-1078510) | 0.6454 | 0.890 | 4 |
Bi2O3 (mp-37036) | 0.6928 | 0.092 | 2 |
Si3N4 (mp-568867) | 0.6940 | 0.707 | 2 |
Ba2Tl2Zn2Sn3O10 (mvc-2762) | 0.5475 | 0.360 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Na_pv V_pv O |
Final Energy/Atom-6.6764 eV |
Corrected Energy-148.5712 eV
Uncorrected energy = -133.5272 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.700 eV/atom x 4.0 atoms) = -6.8000 eV
Corrected energy = -148.5712 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)