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-0.226 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density6.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNiSe2 |
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 MauguinPa3 [205] |
Hall-P 2ac 2ab 3 |
Point Groupm3 |
Crystal Systemcubic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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] |
---|---|---|---|---|
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.000 | 176.2 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.000 | 176.2 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.002 | 299.0 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.002 | 176.2 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.004 | 199.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.004 | 61.0 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 0.005 | 183.1 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.005 | 149.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.008 | 317.1 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.010 | 61.0 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.012 | 317.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.015 | 317.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.016 | 281.9 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.020 | 183.1 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.023 | 61.0 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.024 | 61.0 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.024 | 35.2 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.025 | 49.8 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 0.031 | 249.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.033 | 211.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 0.037 | 199.3 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.038 | 281.9 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.041 | 244.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.045 | 246.6 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 1> | 0.050 | 305.1 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.052 | 281.9 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.052 | 149.5 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.054 | 299.0 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.062 | 61.0 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 0.062 | 348.8 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.063 | 61.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.069 | 299.0 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.073 | 317.1 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.075 | 35.2 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.076 | 49.8 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.077 | 176.2 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 0.078 | 183.1 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.089 | 176.2 |
GaTe (mp-542812) | <1 0 -1> | <1 1 1> | 0.100 | 305.1 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 0.125 | 348.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.129 | 281.9 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.143 | 61.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.149 | 176.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.150 | 35.2 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.152 | 49.8 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.152 | 244.1 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.168 | 317.1 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.170 | 149.5 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.175 | 246.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.187 | 211.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
126 | 53 | 53 | 0 | 0 | 0 |
53 | 126 | 53 | 0 | 0 | 0 |
53 | 53 | 126 | 0 | 0 | 0 |
0 | 0 | 0 | 39 | 0 | 0 |
0 | 0 | 0 | 0 | 39 | 0 |
0 | 0 | 0 | 0 | 0 | 39 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.5 | -3.1 | -3.1 | 0 | 0 | 0 |
-3.1 | 10.5 | -3.1 | 0 | 0 | 0 |
-3.1 | -3.1 | 10.5 | 0 | 0 | 0 |
0 | 0 | 0 | 25.6 | 0 | 0 |
0 | 0 | 0 | 0 | 25.6 | 0 |
0 | 0 | 0 | 0 | 0 | 25.6 |
Shear Modulus GV38 GPa |
Bulk Modulus KV77 GPa |
Shear Modulus GR38 GPa |
Bulk Modulus KR77 GPa |
Shear Modulus GVRH38 GPa |
Bulk Modulus KVRH77 GPa |
Elastic Anisotropy0.00 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CoAsS (mp-16363) | 0.1366 | 0.004 | 3 |
CoAsS (mp-4627) | 0.1566 | 0.001 | 3 |
NiAsSe (mp-10846) | 0.0997 | 0.000 | 3 |
SbIrSe (mp-1095507) | 0.1068 | 0.000 | 3 |
SbPdSe (mp-4368) | 0.1266 | 0.000 | 3 |
Li2VSi3O8 (mp-767616) | 0.6073 | 0.092 | 4 |
Li2Co3SnO8 (mp-765424) | 0.6238 | 0.203 | 4 |
Li2Si3NiO8 (mp-767953) | 0.6167 | 0.076 | 4 |
InNi2SbO6 (mp-1078367) | 0.6228 | 0.000 | 4 |
CuAsPtS2 (mp-1078511) | 0.5988 | 0.000 | 4 |
Sb2Au (mp-738) | 0.0209 | 0.000 | 2 |
RhSe2 (mp-983) | 0.0316 | 0.034 | 2 |
OsSe2 (mp-2480) | 0.0196 | 0.000 | 2 |
RuSe2 (mp-1922) | 0.0584 | 0.000 | 2 |
NiAs2 (mp-21873) | 0.0075 | 0.018 | 2 |
Li4Ti3Mn3(NiO8)2 (mp-770507) | 0.7434 | 0.061 | 5 |
Li4Fe3Co2Cu3O16 (mp-763163) | 0.7309 | 5.876 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv Se |
Final Energy/Atom-4.4836 eV |
Corrected Energy-53.8026 eV
-53.8026 eV = -53.8026 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)