Final Magnetic Moment0.633 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom0.026 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 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. |
Density9.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi |
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] |
---|---|---|---|---|
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.000 | 21.3 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.002 | 229.0 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 1> | 0.006 | 102.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.006 | 101.2 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.006 | 229.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.007 | 139.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.020 | 85.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.020 | 139.6 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.023 | 37.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.023 | 101.2 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 0.027 | 79.9 |
C (mp-48) | <1 1 1> | <0 0 1> | 0.038 | 101.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 1> | 0.041 | 73.0 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 0.045 | 110.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.046 | 251.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.051 | 229.0 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 0.062 | 307.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.064 | 85.2 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.064 | 260.9 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.064 | 69.8 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.066 | 139.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.066 | 69.2 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.068 | 69.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 0.068 | 161.2 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 0.072 | 213.0 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 1> | 0.073 | 307.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.077 | 5.3 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 1> | 0.078 | 114.0 |
C (mp-48) | <1 0 0> | <0 0 1> | 0.078 | 95.8 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 0.080 | 100.8 |
TiO2 (mp-390) | <0 0 1> | <1 1 1> | 0.080 | 73.0 |
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 0.081 | 213.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 0.086 | 211.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 0.087 | 213.0 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 1> | 0.091 | 159.6 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 0.094 | 182.4 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 0.096 | 262.0 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.097 | 296.7 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 0.100 | 165.1 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.100 | 70.5 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.101 | 161.2 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.106 | 251.9 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 1> | 0.107 | 219.0 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 1> | 0.107 | 79.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 0.111 | 229.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.116 | 69.2 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.119 | 201.6 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.126 | 221.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 0.128 | 186.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.128 | 50.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
320 | 142 | 128 | 0 | 0 | 0 |
142 | 320 | 128 | 0 | 0 | 0 |
128 | 128 | 336 | 0 | 0 | 0 |
0 | 0 | 0 | 55 | 0 | 0 |
0 | 0 | 0 | 0 | 55 | 0 |
0 | 0 | 0 | 0 | 0 | 89 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.2 | -1.4 | -1 | 0 | 0 | 0 |
-1.4 | 4.2 | -1 | 0 | 0 | 0 |
-1 | -1 | 3.8 | 0 | 0 | 0 |
0 | 0 | 0 | 18.2 | 0 | 0 |
0 | 0 | 0 | 0 | 18.2 | 0 |
0 | 0 | 0 | 0 | 0 | 11.2 |
Shear Modulus GV78 GPa |
Bulk Modulus KV197 GPa |
Shear Modulus GR73 GPa |
Bulk Modulus KR197 GPa |
Shear Modulus GVRH76 GPa |
Bulk Modulus KVRH197 GPa |
Elastic Anisotropy0.37 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2648 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2192 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.4112 | 0.193 | 4 |
Pr3I (mp-975592) | 0.0048 | 0.335 | 2 |
Li2Mg (mp-976885) | 0.0051 | 0.011 | 2 |
Pm3I (mp-976867) | 0.0036 | 0.351 | 2 |
Nd3I (mp-976581) | 0.0019 | 0.347 | 2 |
Li2Mg (mp-1094576) | 0.0023 | 0.014 | 2 |
In (mp-973111) | 0.0056 | 0.048 | 1 |
Cu (mp-989782) | 0.0056 | 0.007 | 1 |
Ar (mp-568145) | 0.0014 | 0.000 | 1 |
H2 (mp-23907) | 0.0055 | 0.000 | 1 |
Ba (mp-56) | 0.0039 | 0.016 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv |
Final Energy/Atom-5.7540 eV |
Corrected Energy-11.5080 eV
-11.5080 eV = -11.5080 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)