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-0.676 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density4.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCuCl2 + Cu |
Band Gap0.802 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] |
---|---|---|---|---|
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.000 | 330.5 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.000 | 202.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.000 | 146.1 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.001 | 50.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.002 | 146.1 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.003 | 123.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.004 | 262.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.004 | 123.9 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.006 | 123.9 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.006 | 165.2 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 0.007 | 202.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.009 | 146.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.011 | 204.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.012 | 262.9 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 0.012 | 303.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.012 | 262.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.014 | 151.8 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.016 | 165.2 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.016 | 202.4 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.017 | 116.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.018 | 146.1 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.018 | 165.2 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.018 | 202.4 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.020 | 29.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.022 | 204.5 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 0.023 | 87.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 0.024 | 165.2 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 0.024 | 146.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.024 | 175.3 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.026 | 165.2 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.026 | 202.4 |
MgF2 (mp-1249) | <1 0 0> | <1 1 0> | 0.027 | 289.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.028 | 87.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.031 | 165.2 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 0.034 | 321.3 |
SiC (mp-8062) | <1 1 1> | <1 1 0> | 0.035 | 165.2 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.035 | 262.9 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.036 | 151.8 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.037 | 151.8 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.039 | 87.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.044 | 82.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.045 | 123.9 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.046 | 233.7 |
BN (mp-984) | <1 1 0> | <1 1 1> | 0.048 | 101.2 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.051 | 151.8 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.051 | 262.9 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.052 | 146.1 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.052 | 87.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.053 | 146.1 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.055 | 262.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
56 | 45 | 45 | 0 | 0 | 0 |
45 | 56 | 45 | 0 | 0 | 0 |
45 | 45 | 56 | 0 | 0 | 0 |
0 | 0 | 0 | 16 | 0 | 0 |
0 | 0 | 0 | 0 | 16 | 0 |
0 | 0 | 0 | 0 | 0 | 16 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
63.2 | -28.1 | -28.1 | 0 | 0 | 0 |
-28.1 | 63.2 | -28.1 | 0 | 0 | 0 |
-28.1 | -28.1 | 63.2 | 0 | 0 | 0 |
0 | 0 | 0 | 62.2 | 0 | 0 |
0 | 0 | 0 | 0 | 62.2 | 0 |
0 | 0 | 0 | 0 | 0 | 62.2 |
Shear Modulus GV12 GPa |
Bulk Modulus KV48 GPa |
Shear Modulus GR9 GPa |
Bulk Modulus KR48 GPa |
Shear Modulus GVRH10 GPa |
Bulk Modulus KVRH48 GPa |
Elastic Anisotropy1.53 |
Poisson's Ratio0.40 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.88535 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.88535 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.88535 |
Piezoelectric Modulus ‖eij‖max0.88576 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
-0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.11 | -0.00 | 0.00 |
-0.00 | 5.11 | 0.00 |
0.00 | 0.00 | 5.11 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.28 | -0.00 | 0.00 |
-0.00 | 9.28 | 0.00 |
0.00 | 0.00 | 9.28 |
Polycrystalline dielectric constant
εpoly∞
5.11
|
Polycrystalline dielectric constant
εpoly
9.28
|
Refractive Index n2.26 |
Potentially ferroelectric?Unknown |
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 |
GeP (mp-8373) | 0.0000 | 0.263 | 2 |
SiC (mp-8062) | 0.0000 | 0.001 | 2 |
ZnS (mp-10695) | 0.0000 | 0.000 | 2 |
SnS (mp-10013) | 0.0000 | 0.278 | 2 |
MgSe (mp-13031) | 0.0000 | 0.000 | 2 |
O2 (mp-1057818) | 0.0000 | 1.882 | 1 |
Si (mp-149) | 0.0000 | 0.000 | 1 |
Sn (mp-117) | 0.0000 | 0.000 | 1 |
C (mp-66) | 0.0000 | 0.136 | 1 |
Se (mp-12771) | 0.0000 | 0.514 | 1 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv Cl |
Final Energy/Atom-3.3520 eV |
Corrected Energy-7.3181 eV
Uncorrected energy = -6.7041 eV
Composition-based energy adjustment (-0.614 eV/atom x 1.0 atoms) = -0.6140 eV
Corrected energy = -7.3181 eV
|
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)