Final Magnetic Moment0.001 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-0.066 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. |
Density8.02 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 MauguinP6322 [182] |
HallP 6c 2c |
Point Group622 |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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] |
---|---|---|---|---|
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.021 | 165.0 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.023 | 128.3 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.027 | 238.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.028 | 136.9 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.030 | 238.3 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.031 | 275.0 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 0.051 | 293.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 0.053 | 165.0 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.053 | 138.3 |
Te2W (mp-22693) | <1 0 0> | <1 1 1> | 0.054 | 194.1 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 0.058 | 242.6 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.061 | 136.9 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 0.073 | 215.6 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.074 | 158.1 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.076 | 136.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.078 | 165.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 0.081 | 107.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.089 | 91.7 |
ZnO (mp-2133) | <1 0 1> | <1 0 1> | 0.091 | 215.6 |
SiC (mp-11714) | <1 0 1> | <1 1 1> | 0.093 | 194.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.103 | 138.3 |
YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 0.105 | 194.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.115 | 220.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.116 | 91.7 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 1> | 0.121 | 296.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 0.128 | 158.1 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.131 | 239.5 |
TiO2 (mp-390) | <1 1 0> | <1 1 1> | 0.132 | 155.3 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 0.132 | 146.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.133 | 128.3 |
MoS2 (mp-1434) | <1 0 0> | <1 1 1> | 0.135 | 271.7 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 0.153 | 239.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.154 | 165.0 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.155 | 165.0 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.159 | 91.7 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.163 | 194.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.173 | 177.8 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 0.177 | 311.7 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.188 | 171.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.189 | 194.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.189 | 98.8 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.197 | 128.3 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.202 | 73.3 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 0.203 | 342.2 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 0.204 | 197.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 0.211 | 293.3 |
ZnTe (mp-2176) | <1 0 0> | <1 1 0> | 0.213 | 342.2 |
ZnTe (mp-2176) | <1 1 1> | <1 0 0> | 0.213 | 197.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.214 | 128.3 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.216 | 136.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
282 | 151 | 156 | 0 | 0 | 0 |
151 | 282 | 156 | 0 | 0 | 0 |
156 | 156 | 283 | 0 | 0 | 0 |
0 | 0 | 0 | 89 | 0 | 0 |
0 | 0 | 0 | 0 | 89 | 0 |
0 | 0 | 0 | 0 | 0 | 66 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.7 | -1.9 | -2.1 | 0 | 0 | 0 |
-1.9 | 5.7 | -2.1 | 0 | 0 | 0 |
-2.1 | -2.1 | 5.9 | 0 | 0 | 0 |
0 | 0 | 0 | 11.3 | 0 | 0 |
0 | 0 | 0 | 0 | 11.3 | 0 |
0 | 0 | 0 | 0 | 0 | 15.2 |
Shear Modulus GV74 GPa |
Bulk Modulus KV197 GPa |
Shear Modulus GR72 GPa |
Bulk Modulus KR197 GPa |
Shear Modulus GVRH73 GPa |
Bulk Modulus KVRH197 GPa |
Elastic Anisotropy0.13 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PdPtF6 (mp-8547) | 0.3967 | 0.000 | 3 |
ThSnI6 (mp-28815) | 0.2660 | 0.021 | 3 |
ThPbI6 (mp-505148) | 0.3375 | 0.033 | 3 |
NiPtF6 (mp-612185) | 0.4488 | 0.000 | 3 |
LiAuF6 (mp-1079483) | 0.4399 | 0.000 | 3 |
Fe3N (mp-673635) | 0.0575 | 0.204 | 2 |
Fe3N (mp-906903) | 0.0279 | 0.000 | 2 |
Ni3C (mp-7586) | 0.1193 | 0.058 | 2 |
Pd3N (mp-1079760) | 0.0280 | 0.222 | 2 |
Fe3N (mp-1804) | 0.0428 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv N |
Final Energy/Atom-6.3886 eV |
Corrected Energy-51.1086 eV
-51.1086 eV = -51.1086 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)