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-0.628 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. |
Density5.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.510 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] |
---|---|---|---|---|
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.000 | 308.8 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.001 | 267.4 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.002 | 38.6 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.002 | 54.6 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.002 | 66.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.003 | 308.8 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.006 | 66.9 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.007 | 66.9 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.007 | 154.4 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.009 | 38.6 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.010 | 54.6 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 0.010 | 66.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.016 | 270.2 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.016 | 115.8 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.017 | 38.6 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.017 | 308.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.017 | 308.8 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.017 | 163.8 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.018 | 54.6 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.022 | 200.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.023 | 347.4 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.023 | 54.6 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.023 | 200.6 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.023 | 163.8 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.023 | 66.9 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.028 | 308.8 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.030 | 218.4 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.031 | 200.6 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.031 | 66.9 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.032 | 308.8 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.036 | 38.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.036 | 154.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.037 | 193.0 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.039 | 54.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.039 | 218.4 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.039 | 66.9 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.040 | 267.4 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 0.040 | 272.9 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.044 | 308.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.045 | 38.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.048 | 54.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.049 | 347.4 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.049 | 66.9 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.053 | 193.0 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 0.055 | 193.0 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.064 | 272.9 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.064 | 347.4 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 0.078 | 193.0 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.079 | 347.4 |
BN (mp-984) | <1 1 0> | <1 1 1> | 0.089 | 66.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
57 | 39 | 39 | 0 | 0 | 0 |
39 | 57 | 39 | 0 | 0 | 0 |
39 | 39 | 57 | 0 | 0 | 0 |
0 | 0 | 0 | 22 | 0 | 0 |
0 | 0 | 0 | 0 | 22 | 0 |
0 | 0 | 0 | 0 | 0 | 22 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
39.7 | -16.1 | -16.1 | 0 | 0 | 0 |
-16.1 | 39.7 | -16.1 | 0 | 0 | 0 |
-16.1 | -16.1 | 39.7 | 0 | 0 | 0 |
0 | 0 | 0 | 45.7 | 0 | 0 |
0 | 0 | 0 | 0 | 45.7 | 0 |
0 | 0 | 0 | 0 | 0 | 45.7 |
Shear Modulus GV17 GPa |
Bulk Modulus KV45 GPa |
Shear Modulus GR14 GPa |
Bulk Modulus KR45 GPa |
Shear Modulus GVRH15 GPa |
Bulk Modulus KVRH45 GPa |
Elastic Anisotropy1.03 |
Poisson's Ratio0.35 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.07361 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.07361 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.07361 |
Piezoelectric Modulus ‖eij‖max0.07361 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
8.61 | 0.00 | 0.00 |
0.00 | 8.61 | 0.00 |
0.00 | 0.00 | 8.61 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.59 | 0.00 | 0.00 |
0.00 | 12.59 | 0.00 |
0.00 | 0.00 | 12.59 |
Polycrystalline dielectric constant
εpoly∞
8.61
|
Polycrystalline dielectric constant
εpoly
12.59
|
Refractive Index n2.94 |
Potentially ferroelectric?Unknown |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -2.829 | 29.968 | 2.484 | 7.016 | |||
pack_evans_james | -2.829 | 29.970 | 0.275 | 3.675 | |||
vinet | -2.830 | 29.947 | 2.535 | 5.635 | |||
tait | -2.829 | 29.946 | 0.278 | 5.827 | |||
birch_euler | -2.829 | 29.963 | 0.312 | 0.692 | |||
pourier_tarantola | -2.831 | 29.938 | 0.048 | 2.732 | |||
birch_lagrange | -2.836 | 29.958 | 0.181 | 6.314 | |||
murnaghan | -2.828 | 30.003 | 0.268 | 3.528 |
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 |
MoN (mp-13034) | 0.0000 | 0.325 | 2 |
CuF (mp-10634) | 0.0000 | 0.342 | 2 |
PtN (mp-13174) | 0.0000 | 0.945 | 2 |
MnS (mp-1783) | 0.0000 | 0.081 | 2 |
BeO (mp-1778) | 0.0000 | 0.007 | 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 CdSe.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd Se |
Final Energy/Atom-2.8290 eV |
Corrected Energy-6.1300 eV
Uncorrected energy = -5.6580 eV
Composition-based energy adjustment (-0.472 eV/atom x 1.0 atoms) = -0.4720 eV
Corrected energy = -6.1300 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)