Final Magnetic Moment0.622 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.343 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. |
Density8.79 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 MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.003 | 266.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.003 | 61.6 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.003 | 61.6 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.004 | 61.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.004 | 61.6 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.011 | 266.9 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.013 | 33.6 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.015 | 143.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.018 | 61.6 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.019 | 266.9 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.026 | 116.5 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.026 | 184.8 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.028 | 266.9 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.029 | 100.9 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.031 | 266.9 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.038 | 266.9 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 0.040 | 271.9 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 0.042 | 328.5 |
NdGaO3 (mp-3196) | <1 1 1> | <1 1 1> | 0.046 | 275.9 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.049 | 201.8 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 0.049 | 271.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.050 | 266.9 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 0.053 | 97.1 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 0.054 | 271.9 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.055 | 155.4 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 1> | 0.057 | 254.4 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 0.059 | 271.9 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 0.064 | 310.9 |
BN (mp-984) | <1 1 0> | <1 0 0> | 0.065 | 233.1 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.075 | 100.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.077 | 184.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.079 | 143.7 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 0.081 | 271.9 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.088 | 233.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.089 | 266.9 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 0.090 | 310.9 |
SrTiO3 (mp-4651) | <1 1 1> | <1 1 1> | 0.090 | 275.9 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 0.098 | 97.1 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 0.098 | 141.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.102 | 291.3 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.103 | 194.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.108 | 61.6 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 0.112 | 225.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.123 | 97.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 0.126 | 197.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 0.132 | 197.8 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.133 | 61.6 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 0> | 0.134 | 136.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 0.141 | 269.1 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.153 | 184.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
230 | 120 | 93 | 0 | 0 | 0 |
120 | 230 | 93 | 0 | 0 | 0 |
93 | 93 | 285 | 0 | 0 | 0 |
0 | 0 | 0 | 65 | 0 | 0 |
0 | 0 | 0 | 0 | 65 | 0 |
0 | 0 | 0 | 0 | 0 | 55 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.3 | -2.8 | -1.1 | 0 | 0 | 0 |
-2.8 | 6.3 | -1.1 | 0 | 0 | 0 |
-1.1 | -1.1 | 4.3 | 0 | 0 | 0 |
0 | 0 | 0 | 15.3 | 0 | 0 |
0 | 0 | 0 | 0 | 15.3 | 0 |
0 | 0 | 0 | 0 | 0 | 18.1 |
Shear Modulus GV66 GPa |
Bulk Modulus KV151 GPa |
Shear Modulus GR64 GPa |
Bulk Modulus KR150 GPa |
Shear Modulus GVRH65 GPa |
Bulk Modulus KVRH151 GPa |
Elastic Anisotropy0.17 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeZn3Cu2 (mp-7247) | 0.0704 | 0.000 | 3 |
LaNi3Rh2 (mp-1018743) | 0.0553 | 0.074 | 3 |
HoCo3Cu2 (mp-1018723) | 0.0808 | 0.037 | 3 |
CeZn3Pd2 (mp-13118) | 0.0256 | 0.000 | 3 |
UGa3Pd2 (mp-20899) | 0.0982 | 0.041 | 3 |
CeIr5 (mp-30507) | 0.0076 | 0.056 | 2 |
EuAg5 (mp-542568) | 0.0059 | 0.000 | 2 |
TmNi5 (mp-11526) | 0.0046 | 0.000 | 2 |
NdPt5 (mp-2359) | 0.0070 | 0.000 | 2 |
YbNi5 (mp-2645) | 0.0072 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Ni_pv |
Final Energy/Atom-6.1487 eV |
Corrected Energy-36.8920 eV
Uncorrected energy = -36.8920 eV
Corrected energy = -36.8920 eV
|
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)