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-2.953 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.040 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. |
Density6.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaVO3 + NaTaO3 |
Band Gap1.260 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 313.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 177.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 313.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 88.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 88.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 62.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 313.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 250.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 177.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 313.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 313.5 |
BN (mp-984) | <1 0 0> | <1 1 0> | 177.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 313.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 313.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 250.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 177.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 313.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 188.1 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 250.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 313.5 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 108.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 313.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 250.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 313.5 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 313.5 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 266.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 313.5 |
BN (mp-984) | <1 1 0> | <1 0 0> | 313.5 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 313.5 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 62.7 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 88.7 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 313.5 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 313.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 313.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 313.5 |
Al (mp-134) | <1 1 0> | <1 0 0> | 313.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 62.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 266.0 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 188.1 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 177.4 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 313.5 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 88.7 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 1> | 108.6 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 88.7 |
Si (mp-149) | <1 1 1> | <1 0 0> | 313.5 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 88.7 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 188.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 62.7 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 313.5 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 250.8 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.88 | 0.00 | 0.00 |
0.00 | 5.88 | 0.00 |
0.00 | 0.00 | 5.88 |
Dielectric Tensor εij (total) |
||
---|---|---|
386.03 | 0.00 | 0.00 |
0.00 | 386.03 | 0.00 |
0.00 | 0.00 | 386.03 |
Polycrystalline dielectric constant
εpoly∞
5.88
|
Polycrystalline dielectric constant
εpoly
386.03
|
Refractive Index n2.43 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YCoO3 (mvc-11732) | 0.0669 | 0.230 | 3 |
CsEuCl3 (mp-1068377) | 0.0695 | 0.007 | 3 |
LiUO3 (mp-545712) | 0.0689 | 0.208 | 3 |
Al(NF2)3 (mp-1079140) | 0.0594 | 1.423 | 3 |
GdCoO3 (mp-24863) | 0.0700 | 0.220 | 3 |
La8Al7GaO24 (mp-997585) | 0.0416 | 0.019 | 4 |
Rb2LiDyBr6 (mp-567628) | 0.0556 | 0.000 | 4 |
La2TiCoO6 (mp-1078893) | 0.0526 | 0.198 | 4 |
Sr8Fe7CoO24 (mp-1077660) | 0.0437 | 0.015 | 4 |
Ba2FeMoO6 (mp-18995) | 0.0462 | 0.003 | 4 |
Fe2O3 (mp-1068212) | 0.0729 | 0.860 | 2 |
La2O3 (mp-33032) | 0.0833 | 0.891 | 2 |
Fe4P (mp-20885) | 0.0813 | 0.686 | 2 |
Ni4O (mp-1094082) | 0.0833 | 1.616 | 2 |
Ni4N (mp-1094090) | 0.0833 | 0.067 | 2 |
BaLaMgTaO6 (mp-40251) | 0.0613 | 0.080 | 5 |
BaLaMgBiO6 (mp-41414) | 0.0608 | 0.096 | 5 |
BaLaMgNbO6 (mp-39288) | 0.0506 | 0.090 | 5 |
SrLaNbZnO6 (mp-41918) | 0.0594 | 0.126 | 5 |
Sr6Ca2Co7CuO24 (mp-1076741) | 0.0581 | 0.176 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.6940 | 0.065 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Na_pv Ta_pv V_pv O |
Final Energy/Atom-8.0236 eV |
Corrected Energy-339.4821 eV
-339.4821 eV = -320.9451 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 1.6820 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)