Final Magnetic Moment2.139 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-0.503 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.173 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> | 233.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 110.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 130.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 283.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 200.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 49.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 65.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 184.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 233.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 197.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 218.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 357.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 196.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 357.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 196.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 123.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 233.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 109.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 196.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 87.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 325.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 36.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 135.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 320.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 86.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 188.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 307.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 184.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 109.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 325.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 283.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 197.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 65.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 184.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 233.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 65.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 113.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 86.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 172.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 110.8 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 175.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 332.4 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 357.6 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 264.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 65.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 184.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 86.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 113.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 109.0 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 98.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
130 | 49 | 63 | 0 | 0 | 0 |
49 | 130 | 63 | 0 | 0 | 0 |
63 | 63 | 131 | 0 | 0 | 0 |
0 | 0 | 0 | 81 | 0 | 0 |
0 | 0 | 0 | 0 | 81 | 0 |
0 | 0 | 0 | 0 | 0 | 40 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.4 | -2 | -4 | 0 | 0 | 0 |
-2 | 10.4 | -4 | 0 | 0 | 0 |
-4 | -4 | 11.5 | 0 | 0 | 0 |
0 | 0 | 0 | 12.3 | 0 | 0 |
0 | 0 | 0 | 0 | 12.3 | 0 |
0 | 0 | 0 | 0 | 0 | 24.8 |
Shear Modulus GV55 GPa |
Bulk Modulus KV82 GPa |
Shear Modulus GR47 GPa |
Bulk Modulus KR82 GPa |
Shear Modulus GVRH51 GPa |
Bulk Modulus KVRH82 GPa |
Elastic Anisotropy0.82 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiNi9S10 (mp-676685) | 0.4521 | 0.095 | 3 |
LiNi9S10 (mp-774863) | 0.3789 | 0.102 | 3 |
ScAgSe2 (mp-12908) | 0.5886 | 0.002 | 3 |
TmAgTe2 (mp-12953) | 0.3240 | 0.016 | 3 |
GdAgSe2 (mp-1097028) | 0.3996 | 0.013 | 3 |
CrAs (mp-568565) | 0.0552 | 0.013 | 2 |
CoS (mp-1274) | 0.0058 | 0.185 | 2 |
VSe (mp-684672) | 0.0152 | 0.173 | 2 |
FeS (mp-684581) | 0.0029 | 0.461 | 2 |
TiSb (mp-2187) | 0.0061 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Se |
Final Energy/Atom-6.7924 eV |
Corrected Energy-27.1697 eV
-27.1697 eV = -27.1697 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)