Final Magnetic Moment2.407 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.232 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.444 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. |
Density6.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV3Se4 + V5Se4 |
Band Gap0.000 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 73.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 73.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 261.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 125.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 240.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 282.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 177.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 284.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 212.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 198.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 336.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 167.2 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 126.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 209.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 232.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 232.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 198.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 219.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 146.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 282.2 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 232.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 73.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 198.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 141.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 284.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 284.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 261.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 188.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 204.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 284.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 336.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 284.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 167.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 198.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 204.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 336.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 198.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 198.6 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 129.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 188.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 141.9 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 284.4 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 245.7 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 206.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 198.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 155.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 165.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 118.2 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 232.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 284.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
101 | 23 | 22 | 0 | 0 | 0 |
23 | 101 | 22 | 0 | 0 | 0 |
22 | 22 | 106 | 0 | 0 | 0 |
0 | 0 | 0 | 35 | 0 | 0 |
0 | 0 | 0 | 0 | 35 | 0 |
0 | 0 | 0 | 0 | 0 | 39 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.7 | -2 | -1.8 | 0 | 0 | 0 |
-2 | 10.7 | -1.8 | 0 | 0 | 0 |
-1.8 | -1.8 | 10.2 | 0 | 0 | 0 |
0 | 0 | 0 | 28.3 | 0 | 0 |
0 | 0 | 0 | 0 | 28.3 | 0 |
0 | 0 | 0 | 0 | 0 | 25.4 |
Shear Modulus GV38 GPa |
Bulk Modulus KV49 GPa |
Shear Modulus GR38 GPa |
Bulk Modulus KR49 GPa |
Shear Modulus GVRH38 GPa |
Bulk Modulus KVRH49 GPa |
Elastic Anisotropy0.02 |
Poisson's Ratio0.19 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn2SbTe (mp-675433) | 0.2167 | 0.266 | 3 |
LiNbSe2 (mp-1025496) | 0.3041 | 0.000 | 3 |
LiTiS2 (mp-9615) | 0.3243 | 0.000 | 3 |
LiZrSe2 (mp-1001615) | 0.3144 | 0.000 | 3 |
LiRuO2 (mp-28254) | 0.2896 | 0.088 | 3 |
Li8Cr(FeO4)3 (mp-767681) | 0.6265 | 1.300 | 4 |
Li8TiMn3O12 (mp-767679) | 0.6469 | 0.088 | 4 |
Li8Mn(FeO4)3 (mp-766973) | 0.6305 | 0.073 | 4 |
Na2Li(NiO2)3 (mp-773956) | 0.6544 | 0.031 | 4 |
Li8Mn3CrO12 (mp-765119) | 0.6355 | 0.107 | 4 |
VS (mp-554609) | 0.0816 | 0.079 | 2 |
TiO (mp-754333) | 0.0870 | 0.132 | 2 |
VP (mp-1114) | 0.0635 | 0.000 | 2 |
MnH (mp-24416) | 0.0069 | 0.160 | 2 |
BiPt (mp-22923) | 0.0234 | 0.244 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6981 | 0.139 | 5 |
Na (mp-999501) | 0.1907 | 0.114 | 1 |
Xe (mp-979286) | 0.5459 | 0.006 | 1 |
Bi (mp-23152) | 0.7199 | 0.000 | 1 |
N2 (mp-1061298) | 0.5891 | 0.000 | 1 |
Te (mp-570459) | 0.6727 | 0.044 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Se |
Final Energy/Atom-6.5212 eV |
Corrected Energy-26.0847 eV
-26.0847 eV = -26.0847 eV (uncorrected energy)
|
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)