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-0.266 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. |
Density7.31 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 MauguinR32 [155] |
HallR 3 2" |
Point Group32 |
Crystal Systemtrigonal |
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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.001 | 220.2 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.001 | 220.2 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.001 | 130.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.002 | 94.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.003 | 283.1 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.003 | 31.5 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.004 | 125.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.006 | 220.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.011 | 94.4 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 1> | 0.011 | 215.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.011 | 283.1 |
NdGaO3 (mp-3196) | <1 1 0> | <1 1 1> | 0.019 | 245.6 |
CsI (mp-614603) | <1 0 0> | <1 1 1> | 0.021 | 245.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.021 | 220.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 0.036 | 226.8 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 0> | 0.036 | 302.4 |
NaCl (mp-22862) | <1 0 0> | <1 0 1> | 0.041 | 161.4 |
CaF2 (mp-2741) | <1 0 0> | <1 1 1> | 0.046 | 245.6 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 0.047 | 107.6 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.050 | 346.0 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.056 | 125.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.057 | 125.8 |
MgF2 (mp-1249) | <1 0 0> | <1 1 1> | 0.058 | 245.6 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.059 | 251.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 0.059 | 161.4 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 0.059 | 346.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 1> | 0.070 | 161.4 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 0.076 | 161.4 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 0.081 | 161.4 |
GaP (mp-2490) | <1 0 0> | <1 1 1> | 0.088 | 245.6 |
TiO2 (mp-390) | <0 0 1> | <1 0 1> | 0.088 | 215.2 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 0.094 | 53.8 |
Al (mp-134) | <1 0 0> | <1 0 1> | 0.099 | 161.4 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 0.103 | 107.6 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.104 | 261.9 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.106 | 305.5 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.106 | 151.2 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 1> | 0.109 | 81.9 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.120 | 218.2 |
SrTiO3 (mp-4651) | <1 1 0> | <1 1 1> | 0.121 | 245.6 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 0.125 | 157.3 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.131 | 151.2 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 0.134 | 346.0 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 0.139 | 161.4 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.140 | 349.1 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.149 | 283.1 |
InP (mp-20351) | <1 1 1> | <1 1 0> | 0.149 | 302.4 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.152 | 226.8 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 0.164 | 215.2 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.171 | 151.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
177 | 92 | 61 | 5 | 0 | 0 |
92 | 177 | 61 | -5 | 0 | 0 |
61 | 61 | 172 | 0 | 0 | 0 |
5 | -5 | 0 | 45 | 0 | 0 |
0 | 0 | 0 | 0 | 45 | 5 |
0 | 0 | 0 | 0 | 5 | 42 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.2 | -3.8 | -1.6 | -1.3 | 0 | 0 |
-3.8 | 8.2 | -1.6 | 1.3 | 0 | 0 |
-1.6 | -1.6 | 6.9 | 0 | 0 | 0 |
-1.3 | 1.3 | 0 | 22.4 | 0 | 0 |
0 | 0 | 0 | 0 | 22.4 | -2.6 |
0 | 0 | 0 | 0 | -2.6 | 24 |
Shear Modulus GV47 GPa |
Bulk Modulus KV106 GPa |
Shear Modulus GR46 GPa |
Bulk Modulus KR105 GPa |
Shear Modulus GVRH47 GPa |
Bulk Modulus KVRH105 GPa |
Elastic Anisotropy0.17 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeCu4Sn (mp-655580) | 0.6143 | 0.291 | 3 |
Si2Ni7P5 (mp-582159) | 0.7215 | 0.047 | 3 |
Mn2FeGe5 (mp-1094148) | 0.7385 | 0.000 | 3 |
CrP2 (mp-7291) | 0.7150 | 0.000 | 2 |
ScF3 (mp-634805) | 0.6847 | 0.875 | 2 |
ScF3 (mp-695817) | 0.7205 | 0.864 | 2 |
Ni3S2 (mp-362) | 0.2814 | 0.000 | 2 |
Mn3Ge5 (mp-1097859) | 0.7231 | 0.000 | 2 |
Hg (mp-1077098) | 0.5914 | 0.020 | 1 |
Ta (mp-1095086) | 0.6821 | 1.329 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv Se |
Final Energy/Atom-5.1324 eV |
Corrected Energy-25.6619 eV
-25.6619 eV = -25.6619 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)