Final Magnetic Moment0.165 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-0.460 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. |
Density6.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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%)
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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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.001 | 99.8 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.001 | 228.0 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.002 | 270.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.002 | 57.0 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.004 | 228.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.008 | 270.8 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.009 | 270.8 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.010 | 99.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.012 | 228.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.013 | 57.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.014 | 171.0 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.015 | 185.3 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.019 | 303.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.035 | 185.3 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.040 | 270.8 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.046 | 185.3 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.052 | 57.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.052 | 171.0 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.056 | 126.4 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 0.059 | 327.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.062 | 126.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.064 | 270.8 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.066 | 202.2 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.066 | 278.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 0.067 | 138.1 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.069 | 270.8 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.073 | 185.3 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 0.078 | 327.8 |
ZnO (mp-2133) | <1 0 0> | <1 1 1> | 0.087 | 138.1 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 0.092 | 228.0 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 0.095 | 228.0 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.095 | 303.3 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.097 | 270.8 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.102 | 151.7 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 0 1> | 0.103 | 285.0 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.105 | 151.7 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.106 | 270.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.109 | 278.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.112 | 228.0 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.117 | 303.3 |
SiC (mp-11714) | <1 0 1> | <1 1 0> | 0.118 | 131.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.121 | 114.0 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 0.126 | 230.2 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.129 | 99.8 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.132 | 101.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 0.134 | 213.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.135 | 185.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.137 | 75.8 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.140 | 256.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.144 | 270.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
119 | 63 | 77 | 0 | 0 | 0 |
63 | 119 | 77 | 0 | 0 | 0 |
77 | 77 | 139 | 0 | 0 | 0 |
0 | 0 | 0 | 91 | 0 | 0 |
0 | 0 | 0 | 0 | 91 | 0 |
0 | 0 | 0 | 0 | 0 | 28 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.1 | -3.9 | -5.6 | 0 | 0 | 0 |
-3.9 | 14.1 | -5.6 | 0 | 0 | 0 |
-5.6 | -5.6 | 13.4 | 0 | 0 | 0 |
0 | 0 | 0 | 11 | 0 | 0 |
0 | 0 | 0 | 0 | 11 | 0 |
0 | 0 | 0 | 0 | 0 | 35.9 |
Shear Modulus GV53 GPa |
Bulk Modulus KV90 GPa |
Shear Modulus GR37 GPa |
Bulk Modulus KR88 GPa |
Shear Modulus GVRH45 GPa |
Bulk Modulus KVRH89 GPa |
Elastic Anisotropy2.04 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiNi9S10 (mp-676685) | 0.4550 | 0.095 | 3 |
LiNi9S10 (mp-774863) | 0.3823 | 0.102 | 3 |
ScAgSe2 (mp-12908) | 0.5831 | 0.002 | 3 |
TmAgTe2 (mp-12953) | 0.3184 | 0.016 | 3 |
GdAgSe2 (mp-1097028) | 0.3940 | 0.013 | 3 |
VSe (mp-29131) | 0.0061 | 0.173 | 2 |
CrAs (mp-568565) | 0.0494 | 0.013 | 2 |
CoS (mp-1274) | 0.0005 | 0.185 | 2 |
VSe (mp-684672) | 0.0092 | 0.173 | 2 |
FeS (mp-684581) | 0.0032 | 0.461 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Sb |
Final Energy/Atom-6.4716 eV |
Corrected Energy-25.8864 eV
-25.8864 eV = -25.8864 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)