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-0.421 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. |
Density9.83 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.012 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 Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|---|
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.000 | 202.1 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.001 | 202.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.001 | 220.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.001 | 155.6 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.002 | 220.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.002 | 194.5 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.003 | 330.1 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.008 | 311.2 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 0.009 | 67.4 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.009 | 55.0 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.009 | 38.9 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.013 | 155.6 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.014 | 67.4 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.014 | 67.4 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.016 | 350.1 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.027 | 350.1 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.027 | 67.4 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.028 | 55.0 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.030 | 38.9 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.035 | 269.5 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.036 | 220.0 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 0.037 | 275.1 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.038 | 155.6 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.050 | 67.4 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.051 | 55.0 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.052 | 311.2 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.054 | 38.9 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.063 | 67.4 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.065 | 55.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.069 | 272.3 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.078 | 165.0 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 0.079 | 202.1 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.081 | 269.5 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.081 | 116.7 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 0.095 | 275.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.096 | 311.2 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 1> | 0.096 | 269.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.096 | 311.2 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.104 | 311.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.105 | 311.2 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.113 | 330.1 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.125 | 220.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 0.139 | 269.5 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 0.155 | 269.5 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.159 | 165.0 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.164 | 55.0 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.174 | 38.9 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.175 | 202.1 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.176 | 155.6 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.178 | 67.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
229 | 61 | 61 | 0 | 0 | 0 |
61 | 229 | 61 | 0 | 0 | 0 |
61 | 61 | 229 | 0 | 0 | 0 |
0 | 0 | 0 | 51 | 0 | 0 |
0 | 0 | 0 | 0 | 51 | 0 |
0 | 0 | 0 | 0 | 0 | 51 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.9 | -1 | -1 | 0 | 0 | 0 |
-1 | 4.9 | -1 | 0 | 0 | 0 |
-1 | -1 | 4.9 | 0 | 0 | 0 |
0 | 0 | 0 | 19.6 | 0 | 0 |
0 | 0 | 0 | 0 | 19.6 | 0 |
0 | 0 | 0 | 0 | 0 | 19.6 |
Shear Modulus GV64 GPa |
Bulk Modulus KV117 GPa |
Shear Modulus GR60 GPa |
Bulk Modulus KR117 GPa |
Shear Modulus GVRH62 GPa |
Bulk Modulus KVRH117 GPa |
Elastic Anisotropy0.30 |
Poisson's Ratio0.27 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.68528 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.68528 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.68528 |
Piezoelectric Modulus ‖eij‖max0.68528 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
20.93 | 0.00 | 0.00 |
0.00 | 20.93 | 0.00 |
0.00 | 0.00 | 20.93 |
Dielectric Tensor εij (total) |
||
---|---|---|
30.72 | 0.00 | 0.00 |
0.00 | 30.72 | 0.00 |
0.00 | 0.00 | 30.72 |
Polycrystalline dielectric constant
εpoly∞
20.93
|
Polycrystalline dielectric constant
εpoly
30.72
|
Refractive Index n4.57 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MgSbPd (mp-10183) | 0.0000 | 0.000 | 3 |
TiFeSb (mp-10755) | 0.0000 | 0.000 | 3 |
LiGaSi (mp-11390) | 0.0000 | 0.047 | 3 |
YbCuGe (mp-13306) | 0.0000 | 0.162 | 3 |
ZrSnPd (mp-22689) | 0.0000 | 0.532 | 3 |
Ga2Pt (mp-22095) | 0.0000 | 0.000 | 2 |
TiF2 (mp-282) | 0.0000 | 0.248 | 2 |
PuO2 (mp-1959) | 0.0000 | 0.000 | 2 |
TbO2 (mp-2458) | 0.0000 | 0.129 | 2 |
H2Se (mp-24420) | 0.0000 | 0.701 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Co Bi |
Final Energy/Atom-6.9363 eV |
Corrected Energy-20.8090 eV
-20.8090 eV = -20.8090 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)