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-0.464 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. |
Density5.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.229 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] |
---|---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.000 | 76.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.000 | 186.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.000 | 228.3 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.001 | 43.9 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.001 | 62.1 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.001 | 76.1 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.003 | 76.1 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.003 | 43.9 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.005 | 304.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.005 | 186.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.005 | 228.3 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.005 | 307.6 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.007 | 219.7 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.013 | 219.7 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.013 | 307.6 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.013 | 307.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.015 | 124.3 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.024 | 175.8 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.024 | 351.6 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.027 | 304.5 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.027 | 186.4 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.028 | 228.3 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.029 | 219.7 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.031 | 304.5 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.036 | 76.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.036 | 304.5 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.038 | 175.8 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.042 | 351.6 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.044 | 87.9 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.047 | 186.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.049 | 351.6 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.052 | 62.1 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.056 | 219.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.058 | 248.6 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.061 | 351.6 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.061 | 307.6 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.061 | 219.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.065 | 186.4 |
ZnO (mp-2133) | <0 0 1> | <1 1 0> | 0.071 | 186.4 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.075 | 351.6 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.076 | 186.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.078 | 219.7 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.079 | 186.4 |
MgF2 (mp-1249) | <1 0 0> | <1 1 1> | 0.082 | 304.5 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.089 | 219.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.091 | 186.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.100 | 43.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.100 | 87.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.110 | 307.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.114 | 219.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
47 | 30 | 30 | 0 | 0 | 0 |
30 | 47 | 30 | 0 | 0 | 0 |
30 | 30 | 47 | 0 | 0 | 0 |
0 | 0 | 0 | 19 | 0 | 0 |
0 | 0 | 0 | 0 | 19 | 0 |
0 | 0 | 0 | 0 | 0 | 19 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
42.7 | -16.7 | -16.7 | 0 | 0 | 0 |
-16.7 | 42.7 | -16.7 | 0 | 0 | 0 |
-16.7 | -16.7 | 42.7 | 0 | 0 | 0 |
0 | 0 | 0 | 53.7 | 0 | 0 |
0 | 0 | 0 | 0 | 53.7 | 0 |
0 | 0 | 0 | 0 | 0 | 53.7 |
Shear Modulus GV15 GPa |
Bulk Modulus KV35 GPa |
Shear Modulus GR13 GPa |
Bulk Modulus KR35 GPa |
Shear Modulus GVRH14 GPa |
Bulk Modulus KVRH35 GPa |
Elastic Anisotropy0.80 |
Poisson's Ratio0.33 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00840 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00840 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00840 |
Piezoelectric Modulus ‖eij‖max0.00840 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
9.31 | 0.00 | 0.00 |
0.00 | 9.31 | 0.00 |
0.00 | 0.00 | 9.31 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.82 | 0.00 | 0.00 |
0.00 | 12.82 | 0.00 |
0.00 | 0.00 | 12.82 |
Polycrystalline dielectric constant
εpoly∞
9.31
|
Polycrystalline dielectric constant
εpoly
12.82
|
Refractive Index n3.05 |
Potentially ferroelectric?Unknown |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -2.490 | 36.424 | 1.945 | 7.257 | |||
pack_evans_james | -2.490 | 36.426 | 0.215 | 3.754 | |||
vinet | -2.491 | 36.394 | 1.986 | 5.772 | |||
tait | -2.491 | 36.396 | 0.218 | 5.914 | |||
birch_euler | -2.490 | 36.416 | 0.244 | 0.778 | |||
pourier_tarantola | -2.492 | 36.381 | 0.038 | 2.829 | |||
birch_lagrange | -2.497 | 36.400 | 0.142 | 6.410 | |||
murnaghan | -2.489 | 36.470 | 0.210 | 3.596 |
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 |
InAs (mp-20305) | 0.0000 | 0.000 | 2 |
MoN (mp-13034) | 0.0000 | 0.325 | 2 |
HgSe (mp-820) | 0.0000 | 0.000 | 2 |
BeSe (mp-1541) | 0.0000 | 0.000 | 2 |
MnSe (mp-2293) | 0.0000 | 0.004 | 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 |
Explore more synthesis descriptions for materials of composition CdTe.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd Te |
Final Energy/Atom-2.4885 eV |
Corrected Energy-5.3989 eV
Uncorrected energy = -4.9769 eV
Composition-based energy adjustment (-0.422 eV/atom x 1.0 atoms) = -0.4220 eV
Corrected energy = -5.3989 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)