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-0.715 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. |
Density5.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.614 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] |
---|---|---|---|---|
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.000 | 186.5 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.000 | 228.5 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.000 | 186.5 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.000 | 228.5 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.002 | 228.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.004 | 33.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.004 | 46.6 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.004 | 57.1 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.012 | 139.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.014 | 230.8 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.018 | 230.8 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.019 | 230.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 0.020 | 228.5 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.024 | 33.0 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.026 | 46.6 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.027 | 57.1 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.027 | 279.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.028 | 164.9 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.031 | 228.5 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.034 | 65.9 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.035 | 228.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.036 | 197.8 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 0.040 | 230.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.044 | 263.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.046 | 93.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.053 | 33.0 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.057 | 326.4 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.057 | 46.6 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.057 | 164.9 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.060 | 139.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.061 | 33.0 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.063 | 131.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.065 | 139.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.066 | 46.6 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.069 | 186.5 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.070 | 233.2 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 0.071 | 233.2 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.072 | 65.9 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.075 | 46.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.076 | 164.9 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.077 | 93.3 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 0.079 | 263.8 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.086 | 230.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.100 | 33.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.108 | 46.6 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 0.109 | 285.6 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 0> | 0.111 | 279.8 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.114 | 329.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.115 | 263.8 |
WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 0.119 | 263.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
82 | 47 | 47 | 0 | 0 | 0 |
47 | 82 | 47 | 0 | 0 | 0 |
47 | 47 | 82 | 0 | 0 | 0 |
0 | 0 | 0 | 37 | 0 | 0 |
0 | 0 | 0 | 0 | 37 | 0 |
0 | 0 | 0 | 0 | 0 | 37 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
21 | -7.6 | -7.6 | 0 | 0 | 0 |
-7.6 | 21 | -7.6 | 0 | 0 | 0 |
-7.6 | -7.6 | 21 | 0 | 0 | 0 |
0 | 0 | 0 | 26.8 | 0 | 0 |
0 | 0 | 0 | 0 | 26.8 | 0 |
0 | 0 | 0 | 0 | 0 | 26.8 |
Shear Modulus GV29 GPa |
Bulk Modulus KV58 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR58 GPa |
Shear Modulus GVRH28 GPa |
Bulk Modulus KVRH58 GPa |
Elastic Anisotropy0.73 |
Poisson's Ratio0.30 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.05709 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.05709 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.05709 |
Piezoelectric Modulus ‖eij‖max0.05709 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
7.32 | 0.00 | 0.00 |
0.00 | 7.32 | 0.00 |
0.00 | 0.00 | 7.32 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.71 | 0.00 | 0.00 |
0.00 | 10.71 | 0.00 |
0.00 | 0.00 | 10.71 |
Polycrystalline dielectric constant
εpoly∞
7.32
|
Polycrystalline dielectric constant
εpoly
10.71
|
Refractive Index n2.71 |
Potentially ferroelectric?Unknown |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -3.092 | 23.687 | 3.148 | 6.567 | |||
pack_evans_james | -3.092 | 23.689 | 0.349 | 3.525 | |||
vinet | -3.093 | 23.672 | 3.207 | 5.397 | |||
tait | -3.092 | 23.671 | 0.353 | 5.671 | |||
birch_euler | -3.092 | 23.684 | 0.395 | 0.537 | |||
pourier_tarantola | -3.094 | 23.666 | 0.061 | 2.579 | |||
birch_lagrange | -3.098 | 23.681 | 0.227 | 6.195 | |||
murnaghan | -3.091 | 23.713 | 0.340 | 3.387 |
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 |
AgO (mp-8222) | 0.0000 | 0.307 | 2 |
GaAs (mp-2534) | 0.0000 | 0.000 | 2 |
BeS (mp-422) | 0.0000 | 0.000 | 2 |
BN (mp-1639) | 0.0000 | 0.077 | 2 |
HgTe (mp-2730) | 0.0000 | 0.000 | 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 ZnSe.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Se |
Final Energy/Atom-3.0930 eV |
Corrected Energy-6.6580 eV
Uncorrected energy = -6.1860 eV
Composition-based energy adjustment (-0.472 eV/atom x 1.0 atoms) = -0.4720 eV
Corrected energy = -6.6580 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)