Final Magnetic Moment0.007 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 / Atom0.827 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.083 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. |
Density5.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZnNi |
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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 121.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 200.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 142.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 85.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 171.5 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 198.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 80.8 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 282.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 28.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 40.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 49.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 257.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 161.7 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 198.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 314.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 85.7 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 247.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 121.3 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 323.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 148.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 346.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 323.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 323.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 161.7 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 247.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 121.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 121.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 85.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 161.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 257.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 161.7 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 198.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 257.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 142.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 242.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 198.0 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 121.3 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 285.8 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 198.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 343.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 142.9 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 198.0 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 285.8 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 200.1 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 228.6 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 228.6 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 142.9 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 228.6 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 314.4 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 142.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
51 | 69 | 69 | 0 | 0 | 0 |
69 | 51 | 69 | 0 | 0 | 0 |
69 | 69 | 51 | 0 | 0 | 0 |
0 | 0 | 0 | -19 | 0 | 0 |
0 | 0 | 0 | 0 | -19 | 0 |
0 | 0 | 0 | 0 | 0 | -19 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-34.8 | 20 | 20 | 0 | 0 | 0 |
20 | -34.8 | 20 | 0 | 0 | 0 |
20 | 20 | -34.8 | 0 | 0 | 0 |
0 | 0 | 0 | -52.3 | 0 | 0 |
0 | 0 | 0 | 0 | -52.3 | 0 |
0 | 0 | 0 | 0 | 0 | -52.3 |
Shear Modulus GV-15 GPa |
Bulk Modulus KV63 GPa |
Shear Modulus GR-13 GPa |
Bulk Modulus KR63 GPa |
Shear Modulus GVRH-14 GPa |
Bulk Modulus KVRH63 GPa |
Elastic Anisotropy0.69 |
Poisson's Ratio0.62 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn3CrS4 (mp-1080726) | 0.0175 | 0.324 | 3 |
Zn3CrSe4 (mp-1095028) | 0.0124 | 0.123 | 3 |
Zn3CrTe4 (mp-1087545) | 0.0105 | 0.115 | 3 |
CdSnSb2 (mp-10063) | 0.0250 | 0.000 | 3 |
GaCuS2 (mp-5238) | 0.0192 | 0.000 | 3 |
FeCu2GeS4 (mp-917359) | 0.0383 | 0.185 | 4 |
CoCu2GeS4 (mp-6498) | 0.0382 | 0.055 | 4 |
CoCu2GeS4 (mp-560428) | 0.0476 | 0.055 | 4 |
FeCu2GeS4 (mp-22053) | 0.0260 | 0.185 | 4 |
FeCu2GeSe4 (mp-1087471) | 0.0871 | 0.035 | 4 |
ZrO (mp-33088) | 0.0000 | 0.424 | 2 |
CoO (mp-557513) | 0.0000 | 0.000 | 2 |
NiN (mp-13116) | 0.0000 | 0.285 | 2 |
BeTe (mp-252) | 0.0000 | 0.000 | 2 |
GaN (mp-830) | 0.0000 | 0.005 | 2 |
Si (mp-149) | 0.0000 | 0.000 | 1 |
Sn (mp-117) | 0.0000 | 0.000 | 1 |
C (mp-66) | 0.0000 | 0.136 | 1 |
Ge (mp-32) | 0.0000 | 0.000 | 1 |
Se (mp-12771) | 0.0000 | 0.514 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Ni_pv |
Final Energy/Atom-2.6921 eV |
Corrected Energy-5.3843 eV
-5.3843 eV = -5.3843 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)