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-0.877 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density3.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgTe |
Band Gap2.318 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.
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] |
---|---|---|---|---|
Al (mp-134) | <1 0 0> | <1 0 0> | 0.000 | 212.1 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.000 | 212.1 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.002 | 169.7 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.002 | 293.9 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.004 | 220.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.006 | 212.1 |
BN (mp-984) | <1 0 1> | <1 1 1> | 0.010 | 220.4 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.025 | 293.9 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.035 | 293.9 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.045 | 296.9 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 0.046 | 179.9 |
TiO2 (mp-2657) | <1 0 0> | <1 1 1> | 0.049 | 220.4 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.052 | 293.9 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.052 | 293.9 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.053 | 293.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.053 | 220.4 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.068 | 299.9 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.069 | 212.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.069 | 339.3 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 0.070 | 299.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 0.075 | 239.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.080 | 212.1 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.081 | 339.3 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 1> | 0.094 | 146.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 0.096 | 299.9 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 0.100 | 212.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.103 | 42.4 |
TiO2 (mp-390) | <0 0 1> | <1 1 0> | 0.106 | 299.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.110 | 293.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.111 | 60.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.111 | 84.8 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.113 | 73.5 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.116 | 169.7 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.116 | 212.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.116 | 212.1 |
MgF2 (mp-1249) | <1 1 1> | <1 1 0> | 0.123 | 60.0 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.123 | 339.3 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.124 | 239.9 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.125 | 212.1 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.127 | 212.1 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 0.127 | 293.9 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.129 | 239.9 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.133 | 212.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.134 | 127.2 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.137 | 179.9 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.140 | 220.4 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.140 | 339.3 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 0.142 | 296.9 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.142 | 212.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.153 | 179.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
42 | 28 | 28 | 0 | 0 | 0 |
28 | 42 | 28 | 0 | 0 | 0 |
28 | 28 | 42 | 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) |
|||||
---|---|---|---|---|---|
49.5 | -19.6 | -19.6 | 0 | 0 | 0 |
-19.6 | 49.5 | -19.6 | 0 | 0 | 0 |
-19.6 | -19.6 | 49.5 | 0 | 0 | 0 |
0 | 0 | 0 | 57.1 | 0 | 0 |
0 | 0 | 0 | 0 | 57.1 | 0 |
0 | 0 | 0 | 0 | 0 | 57.1 |
Shear Modulus GV13 GPa |
Bulk Modulus KV33 GPa |
Shear Modulus GR11 GPa |
Bulk Modulus KR33 GPa |
Shear Modulus GVRH12 GPa |
Bulk Modulus KVRH33 GPa |
Elastic Anisotropy1.00 |
Poisson's Ratio0.33 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.15484 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.15484 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.15484 |
Piezoelectric Modulus ‖eij‖max0.15484 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.51 | 0.00 | 0.00 |
0.00 | 5.51 | 0.00 |
0.00 | 0.00 | 5.51 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.97 | 0.00 | 0.00 |
0.00 | 7.97 | 0.00 |
0.00 | 0.00 | 7.97 |
Polycrystalline dielectric constant
εpoly∞
5.51
|
Polycrystalline dielectric constant
εpoly
7.97
|
Refractive Index n2.35 |
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 |
ZnTe (mp-2176) | 0.0000 | 0.000 | 2 |
ZnO (mp-1986) | 0.0000 | 0.007 | 2 |
BAs (mp-10044) | 0.0000 | 0.080 | 2 |
GaP (mp-2490) | 0.0000 | 0.000 | 2 |
HgS (mp-1123) | 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 Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Te |
Final Energy/Atom-3.2467 eV |
Corrected Energy-6.4933 eV
-6.4933 eV = -6.4933 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)