Final Magnetic Moment2.524 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-0.168 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.150 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. |
Density6.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV5Te4 + V5Te8 |
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 |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 234.7 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 74.7 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 215.6 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 99.6 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 190.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 102.7 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 308.1 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 129.4 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 1> | 260.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 58.7 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 176.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 58.7 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 58.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 278.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 102.7 |
Si (mp-149) | <1 0 0> | <1 0 0> | 149.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 149.4 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 99.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 49.8 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 124.5 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 199.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 190.7 |
ZnO (mp-2133) | <1 1 1> | <1 1 1> | 318.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 102.7 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 220.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 99.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 293.4 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 215.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 99.6 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 258.7 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 124.5 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 149.4 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 298.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 220.1 |
C (mp-48) | <1 0 0> | <1 1 1> | 227.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 293.4 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 124.5 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 73.4 |
TiO2 (mp-2657) | <1 0 1> | <1 1 1> | 182.2 |
Si (mp-149) | <1 1 0> | <0 0 1> | 293.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 220.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 318.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 278.8 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 149.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 220.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 278.8 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 220.1 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 273.9 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 224.1 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 172.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
111 | 44 | 44 | 0 | 0 | 0 |
44 | 111 | 44 | 0 | 0 | 0 |
44 | 44 | 78 | 0 | 0 | 0 |
0 | 0 | 0 | 60 | 0 | 0 |
0 | 0 | 0 | 0 | 60 | 0 |
0 | 0 | 0 | 0 | 0 | 34 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.1 | -2.8 | -5.2 | 0 | 0 | 0 |
-2.8 | 12.1 | -5.2 | 0 | 0 | 0 |
-5.2 | -5.2 | 18.6 | 0 | 0 | 0 |
0 | 0 | 0 | 16.6 | 0 | 0 |
0 | 0 | 0 | 0 | 16.6 | 0 |
0 | 0 | 0 | 0 | 0 | 29.8 |
Shear Modulus GV42 GPa |
Bulk Modulus KV63 GPa |
Shear Modulus GR36 GPa |
Bulk Modulus KR61 GPa |
Shear Modulus GVRH39 GPa |
Bulk Modulus KVRH62 GPa |
Elastic Anisotropy0.84 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr10Sb3Te7 (mp-676935) | 0.6477 | 0.149 | 3 |
LiNi9S10 (mp-676685) | 0.3766 | 0.095 | 3 |
LiNi9S10 (mp-774863) | 0.2976 | 0.102 | 3 |
Co2SbTe (mp-675568) | 0.6255 | 0.043 | 3 |
TmAgTe2 (mp-12953) | 0.5939 | 0.016 | 3 |
VS (mp-849065) | 0.0745 | 0.244 | 2 |
ZrB (mp-1014246) | 0.0910 | 0.330 | 2 |
ErH (mp-1007906) | 0.0734 | 0.169 | 2 |
CoSe (mp-426) | 0.1333 | 0.135 | 2 |
CrSb (mp-1641) | 0.0202 | 0.098 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Te |
Final Energy/Atom-6.2807 eV |
Corrected Energy-25.1230 eV
-25.1230 eV = -25.1230 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)