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-3.247 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. |
Density4.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.281 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 MauguinP62m [189] |
HallP 6 2 |
Point Group6m2 |
Crystal Systemhexagonal |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 0 0> | 216.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 216.2 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 216.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 219.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 288.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 288.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 73.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 216.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 216.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 124.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 219.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 292.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 219.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 73.0 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 288.3 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 288.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 219.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 216.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 219.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 292.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 219.0 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 219.0 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 73.0 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 288.3 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 219.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 216.2 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 219.0 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 102.6 |
C (mp-66) | <1 1 1> | <0 0 1> | 292.0 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 216.2 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 0> | 124.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 219.0 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 249.7 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 216.2 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 216.2 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 216.2 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 216.2 |
TbScO3 (mp-31119) | <1 1 0> | <1 1 0> | 124.8 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 219.0 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 73.0 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 216.2 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 216.2 |
NdGaO3 (mp-3196) | <1 1 0> | <1 1 0> | 124.8 |
Si (mp-149) | <1 1 0> | <1 0 0> | 216.2 |
Si (mp-149) | <1 1 1> | <1 0 0> | 216.2 |
Au (mp-81) | <1 1 1> | <0 0 1> | 219.0 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 219.0 |
C (mp-48) | <0 0 1> | <1 0 0> | 288.3 |
C (mp-48) | <1 0 0> | <1 0 0> | 216.2 |
NaCl (mp-22862) | <1 1 1> | <1 0 0> | 216.2 |
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 |
---|---|---|---|
Lu2(WO4)3 (mp-771357) | 0.6315 | 0.013 | 3 |
P2W3O13 (mp-504665) | 0.6195 | 0.029 | 3 |
NbVO5 (mp-769890) | 0.6465 | 0.000 | 3 |
P2W5O19 (mp-504808) | 0.6486 | 0.004 | 3 |
Mo2PO8 (mp-32124) | 0.6328 | 0.010 | 3 |
K3Nb3Si2O13 (mp-17059) | 0.4958 | 0.007 | 4 |
KTa2PO8 (mp-773066) | 0.5588 | 0.000 | 4 |
K3Ta3Si2O13 (mp-16855) | 0.4974 | 0.000 | 4 |
Ba3Ta6(Si2O13)2 (mp-6169) | 0.0845 | 0.000 | 4 |
Sr3Ta6(Si2O13)2 (mp-17103) | 0.2264 | 0.005 | 4 |
Cr5O12 (mp-773920) | 0.7179 | 0.000 | 2 |
Mo4O11 (mp-622101) | 0.6164 | 0.018 | 2 |
Mo5O14 (mp-561240) | 0.6809 | 0.009 | 2 |
Mo9O25 (mp-565530) | 0.6807 | 0.009 | 2 |
Mo4O11 (mp-565865) | 0.6964 | 0.008 | 2 |
K2Nb6Ag(PO8)3 (mp-686747) | 0.6274 | 0.001 | 5 |
Rb2NaNb6(PO8)3 (mp-677731) | 0.6857 | 0.000 | 5 |
K6Ba3Ta12(Si2O13)4 (mp-677080) | 0.4849 | 0.004 | 5 |
KTi3Si2P6O25 (mp-541317) | 0.6730 | 0.005 | 5 |
K4BaTa6(Si2O13)2 (mp-677011) | 0.4564 | 0.003 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: O Si Nb_pv Ba_sv |
Final Energy/Atom-8.3419 eV |
Corrected Energy-343.5952 eV
-343.5952 eV = -325.3357 eV (uncorrected energy) - 18.2595 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)