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-1.767 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.258 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. |
Density2.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaSe |
Band Gap3.157 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 |
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 1 1> | 226.3 |
C (mp-48) | <1 0 1> | <1 1 1> | 301.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 75.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 308.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 123.2 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 308.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 184.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 348.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 246.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 123.2 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 261.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 174.2 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 226.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 348.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 174.2 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 226.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 217.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 184.8 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 0> | 308.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 43.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 61.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 308.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 246.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 184.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 184.8 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 174.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 246.4 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 308.0 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 75.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 226.3 |
BN (mp-984) | <1 0 1> | <1 1 1> | 226.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 348.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 217.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 130.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 184.8 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 43.6 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 217.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 304.9 |
BN (mp-984) | <0 0 1> | <1 1 0> | 246.4 |
Al (mp-134) | <1 1 0> | <1 1 0> | 184.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 246.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 246.4 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 61.6 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 75.4 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 246.4 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 226.3 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 304.9 |
Mg (mp-153) | <1 0 0> | <1 1 1> | 150.9 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 348.5 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 174.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
33 | 40 | 40 | 0 | 0 | 0 |
40 | 33 | 40 | 0 | 0 | 0 |
40 | 40 | 33 | 0 | 0 | 0 |
0 | 0 | 0 | 11 | 0 | 0 |
0 | 0 | 0 | 0 | 11 | 0 |
0 | 0 | 0 | 0 | 0 | 11 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-92 | 50.4 | 50.4 | 0 | 0 | 0 |
50.4 | -92 | 50.4 | 0 | 0 | 0 |
50.4 | 50.4 | -92 | 0 | 0 | 0 |
0 | 0 | 0 | 87.1 | 0 | 0 |
0 | 0 | 0 | 0 | 87.1 | 0 |
0 | 0 | 0 | 0 | 0 | 87.1 |
Shear Modulus GV5 GPa |
Bulk Modulus KV38 GPa |
Shear Modulus GR-16 GPa |
Bulk Modulus KR38 GPa |
Shear Modulus GVRH-5 GPa |
Bulk Modulus KVRH38 GPa |
Elastic Anisotropy-6.69 |
Poisson's Ratio0.57 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.31410 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.31410 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.31410 |
Piezoelectric Modulus ‖eij‖max0.31410 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.87 | 0.00 | 0.00 |
0.00 | 3.87 | 0.00 |
0.00 | 0.00 | 3.87 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.43 | 0.00 | 0.00 |
0.00 | 6.43 | 0.00 |
0.00 | 0.00 | 6.43 |
Polycrystalline dielectric constant
εpoly∞
3.87
|
Polycrystalline dielectric constant
εpoly
6.43
|
Refractive Index n1.97 |
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 |
TcC (mp-1009848) | 0.0000 | 0.557 | 2 |
PdC (mp-1009538) | 0.0000 | 1.213 | 2 |
MgAl (mp-1038818) | 0.0000 | 0.913 | 2 |
AgN (mp-1009766) | 0.0000 | 1.538 | 2 |
MgGa (mp-1094654) | 0.0000 | 0.685 | 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 Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Se |
Final Energy/Atom-4.5150 eV |
Corrected Energy-9.5021 eV
Uncorrected energy = -9.0301 eV
Composition-based energy adjustment (-0.472 eV/atom x 1.0 atoms) = -0.4720 eV
Corrected energy = -9.5021 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)