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 OrderingNon-magnetic |
Formation Energy / Atom-0.919 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. |
Density9.66 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 |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.000 | 17.2 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.000 | 68.6 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.001 | 68.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.001 | 120.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 0.007 | 118.3 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 0.009 | 147.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.012 | 68.6 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.017 | 120.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.023 | 223.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.026 | 166.9 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.027 | 166.9 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 0.034 | 120.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.039 | 51.5 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.044 | 223.0 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.046 | 51.5 |
MgF2 (mp-1249) | <0 0 1> | <1 0 1> | 0.049 | 88.7 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.052 | 125.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.066 | 125.2 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.067 | 125.2 |
InSb (mp-20012) | <1 0 0> | <1 0 1> | 0.070 | 88.7 |
TiO2 (mp-390) | <1 1 1> | <1 0 0> | 0.073 | 216.8 |
SiC (mp-8062) | <1 1 1> | <1 1 0> | 0.074 | 166.9 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 1> | 0.079 | 207.0 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 0.082 | 118.3 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 0.090 | 88.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.090 | 250.3 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.092 | 68.6 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 1> | 0.095 | 266.1 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 0.103 | 208.6 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 0.111 | 208.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.128 | 83.4 |
GaSe (mp-1943) | <1 0 0> | <1 1 1> | 0.140 | 135.3 |
Bi2Te3 (mp-34202) | <1 0 0> | <0 0 1> | 0.148 | 137.2 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.152 | 144.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.155 | 125.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.157 | 41.7 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.168 | 41.7 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.168 | 250.3 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 1> | 0.168 | 225.5 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 1> | 0.182 | 225.5 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 0.186 | 135.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 1> | 0.200 | 236.6 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 0.200 | 274.4 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 0.201 | 125.2 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 0.202 | 177.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.203 | 137.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 0.204 | 295.7 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 0.205 | 166.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 0.207 | 72.3 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.209 | 166.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
290 | 133 | 102 | 0 | 0 | 0 |
133 | 290 | 102 | 0 | 0 | 0 |
102 | 102 | 222 | 0 | 0 | 0 |
0 | 0 | 0 | 25 | 0 | 0 |
0 | 0 | 0 | 0 | 25 | 0 |
0 | 0 | 0 | 0 | 0 | 79 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.7 | -1.7 | -1.4 | 0 | 0 | 0 |
-1.7 | 4.7 | -1.4 | 0 | 0 | 0 |
-1.4 | -1.4 | 5.8 | 0 | 0 | 0 |
0 | 0 | 0 | 40.5 | 0 | 0 |
0 | 0 | 0 | 0 | 40.5 | 0 |
0 | 0 | 0 | 0 | 0 | 12.7 |
Shear Modulus GV57 GPa |
Bulk Modulus KV164 GPa |
Shear Modulus GR42 GPa |
Bulk Modulus KR159 GPa |
Shear Modulus GVRH49 GPa |
Bulk Modulus KVRH162 GPa |
Elastic Anisotropy1.82 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
InNi2 (mp-21092) | 0.0106 | 0.100 | 2 |
Mn2Sn (mp-22514) | 0.0228 | 0.163 | 2 |
Fe2Ge (mp-20432) | 0.0339 | 0.076 | 2 |
Mn2Ge (mp-20473) | 0.0272 | 0.067 | 2 |
Mn2Sb (mp-6912) | 0.0251 | 0.230 | 2 |
BaSbAu (mp-10769) | 0.0094 | 0.606 | 3 |
BaBiAu (mp-31140) | 0.0099 | 0.403 | 3 |
TiGaPd (mp-1025045) | 0.0152 | 0.000 | 3 |
FeNiGe (mp-1024972) | 0.0626 | 0.156 | 3 |
FeNiSn (mp-1025011) | 0.0024 | 0.303 | 3 |
Ti (mp-72) | 0.1584 | 0.000 | 1 |
Hf (mp-1009460) | 0.1425 | 0.041 | 1 |
Hg (mp-10861) | 0.2634 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Al Pt |
Final Energy/Atom-6.8189 eV |
Corrected Energy-40.9134 eV
-40.9134 eV = -40.9134 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)