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 OrderingNM |
Formation Energy / Atom-0.188 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density8.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi3Te2 + NiTe2 |
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*
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.000 | 181.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.000 | 223.9 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.001 | 265.8 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.002 | 125.9 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.003 | 265.8 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.004 | 167.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.004 | 167.9 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.005 | 56.0 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.007 | 265.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.010 | 181.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.012 | 265.8 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 0.014 | 50.8 |
InSb (mp-20012) | <1 0 0> | <1 1 1> | 0.019 | 353.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 0.020 | 177.7 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.024 | 265.8 |
CdTe (mp-406) | <1 0 0> | <1 1 1> | 0.027 | 353.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.029 | 84.7 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.030 | 167.9 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.033 | 296.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.040 | 97.9 |
C (mp-48) | <1 1 1> | <1 1 1> | 0.042 | 235.6 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.044 | 265.8 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.052 | 84.7 |
TeO2 (mp-2125) | <0 1 0> | <1 1 1> | 0.058 | 274.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.059 | 251.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.066 | 296.6 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.067 | 181.9 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 0.073 | 233.0 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.074 | 125.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.075 | 125.9 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.076 | 265.8 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.078 | 181.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.083 | 181.9 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 0.085 | 126.9 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.090 | 223.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 0.093 | 304.7 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.099 | 70.0 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.103 | 233.0 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.105 | 84.7 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 0.106 | 117.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 0.107 | 279.3 |
WS2 (mp-224) | <1 0 1> | <1 0 1> | 0.109 | 279.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.110 | 275.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.111 | 63.6 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 0.111 | 203.1 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 0.115 | 73.4 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 0.119 | 177.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.120 | 127.1 |
GaSe (mp-1943) | <1 0 1> | <1 0 1> | 0.121 | 279.3 |
BN (mp-984) | <1 1 1> | <1 1 1> | 0.127 | 235.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
154 | 85 | 69 | 0 | 0 | 0 |
85 | 154 | 69 | 0 | 0 | 0 |
69 | 69 | 154 | 0 | 0 | 0 |
0 | 0 | 0 | 29 | 0 | 0 |
0 | 0 | 0 | 0 | 29 | 0 |
0 | 0 | 0 | 0 | 0 | 35 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10 | -4.4 | -2.5 | 0 | 0 | 0 |
-4.4 | 10 | -2.5 | 0 | 0 | 0 |
-2.5 | -2.5 | 8.8 | 0 | 0 | 0 |
0 | 0 | 0 | 35 | 0 | 0 |
0 | 0 | 0 | 0 | 35 | 0 |
0 | 0 | 0 | 0 | 0 | 28.7 |
Shear Modulus GV34 GPa |
Bulk Modulus KV101 GPa |
Shear Modulus GR33 GPa |
Bulk Modulus KR100 GPa |
Shear Modulus GVRH34 GPa |
Bulk Modulus KVRH101 GPa |
Elastic Anisotropy0.15 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr2SbTe (mp-675700) | 0.5485 | 0.325 | 3 |
Cr2AsSe (mp-676270) | 0.5263 | 0.304 | 3 |
Ni2SbTe (mp-676310) | 0.0575 | 0.010 | 3 |
Co2SbTe (mp-675568) | 0.1606 | 0.043 | 3 |
CuNiSb2 (mp-11834) | 0.4588 | 0.002 | 3 |
FeSe (mp-1065506) | 0.0538 | 0.342 | 2 |
MnBi (mp-568382) | 0.0720 | 0.809 | 2 |
FeSe (mp-1090) | 0.0279 | 0.342 | 2 |
SnPt (mp-19856) | 0.0310 | 0.000 | 2 |
NiSb (mp-810) | 0.0570 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv Te |
Final Energy/Atom-4.6499 eV |
Corrected Energy-18.5996 eV
-18.5996 eV = -18.5996 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)