material

ZnSe

ID:

mp-1190

DOI:

10.17188/1188456


Tags: Zinc selenide - thin film Stilleite Zinc selenide Zinc selenide - nanostructured

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.712 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The 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.

Density
5.06 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
1.169 eV

In 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.

Space Group

Hermann Mauguin
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
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
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
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 GV
29 GPa
Bulk Modulus KV
58 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
58 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
58 GPa
Elastic Anisotropy
0.73
Poisson's Ratio
0.30

Piezoelectricity

Reference for tensor and properties: Methodology
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 ‖eijmax
0.03296 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Zn Se
Final Energy/Atom
-3.0926 eV
Corrected Energy
-6.1852 eV
-6.1852 eV = -6.1852 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 652224
  • 181761
  • 162755
  • 167830
  • 77091
  • 77092
  • 181672
  • 652209
  • 652210
  • 652211
  • 652212
  • 652214
  • 652215
  • 652216
  • 652220
  • 652221
  • 652222
  • 652223
  • 53952
  • 652225
  • 652226
  • 652227
  • 652228
  • 41527
  • 52454
  • 41983

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)