Final Magnetic Moment0.001 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-0.251 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. |
Density5.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.487 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] |
---|---|---|---|---|
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.000 | 32.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.000 | 45.9 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.002 | 32.5 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.002 | 45.9 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.002 | 56.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.004 | 292.3 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.004 | 129.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.006 | 162.4 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.006 | 168.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.007 | 183.7 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.007 | 225.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.007 | 32.5 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.007 | 45.9 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.008 | 225.0 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.010 | 225.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.010 | 259.8 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 0.010 | 321.5 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.011 | 259.8 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.015 | 65.0 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.016 | 227.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.018 | 194.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.018 | 162.4 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.019 | 168.8 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.019 | 168.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.022 | 45.9 |
WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 0.023 | 259.8 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.025 | 321.5 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.028 | 45.9 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.029 | 337.5 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.030 | 183.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.030 | 259.8 |
ZnO (mp-2133) | <1 0 1> | <1 1 1> | 0.031 | 337.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.031 | 225.0 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 0.032 | 281.3 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 0> | 0.033 | 292.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 0.036 | 225.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.037 | 227.4 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.038 | 137.8 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 0.038 | 321.5 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.041 | 183.7 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.045 | 227.4 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.048 | 168.8 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.050 | 65.0 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 0.052 | 275.6 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.059 | 162.4 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.060 | 357.3 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.061 | 32.5 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.062 | 292.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.062 | 32.5 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.063 | 45.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
53 | 38 | 38 | 0 | 0 | 0 |
38 | 53 | 38 | 0 | 0 | 0 |
38 | 38 | 53 | 0 | 0 | 0 |
0 | 0 | 0 | 18 | 0 | 0 |
0 | 0 | 0 | 0 | 18 | 0 |
0 | 0 | 0 | 0 | 0 | 18 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
47.7 | -20 | -20 | 0 | 0 | 0 |
-20 | 47.7 | -20 | 0 | 0 | 0 |
-20 | -20 | 47.7 | 0 | 0 | 0 |
0 | 0 | 0 | 56.4 | 0 | 0 |
0 | 0 | 0 | 0 | 56.4 | 0 |
0 | 0 | 0 | 0 | 0 | 56.4 |
Shear Modulus GV14 GPa |
Bulk Modulus KV43 GPa |
Shear Modulus GR11 GPa |
Bulk Modulus KR43 GPa |
Shear Modulus GVRH12 GPa |
Bulk Modulus KVRH43 GPa |
Elastic Anisotropy0.98 |
Poisson's Ratio0.37 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.31095 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.31095 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.31095 |
Piezoelectric Modulus ‖eij‖max0.31095 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.26 | 0.00 | 0.00 |
0.00 | 6.26 | 0.00 |
0.00 | 0.00 | 6.26 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.09 | 0.00 | 0.00 |
0.00 | 9.09 | 0.00 |
0.00 | 0.00 | 9.09 |
Polycrystalline dielectric constant
εpoly∞
6.26
|
Polycrystalline dielectric constant
εpoly
9.09
|
Refractive Index n2.50 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn3CrS4 (mp-1080726) | 0.0175 | 0.129 | 3 |
Zn3CrSe4 (mp-1095028) | 0.0124 | 0.287 | 3 |
Zn3CrTe4 (mp-1087545) | 0.0105 | 0.114 | 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 | 0.036 | 4 |
AgO (mp-8222) | 0.0000 | 0.307 | 2 |
InAs (mp-20305) | 0.0000 | 0.000 | 2 |
GaSb (mp-1156) | 0.0000 | 0.000 | 2 |
HgSe (mp-820) | 0.0000 | 0.000 | 2 |
HgTe (mp-2730) | 0.0000 | 0.000 | 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: Cu_pv Br |
Final Energy/Atom-3.1186 eV |
Corrected Energy-6.2372 eV
-6.2372 eV = -6.2372 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)