material

ZnSe

ID:

mp-569679

DOI:

10.17188/1275209

Warnings: [?]
  1. Volume change > 20.0%

Tags: Zinc selenide (1/1)

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
Non-magnetic
Formation Energy / Atom
-0.552 eV

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

Energy Above Hull / Atom
0.160 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
4.68 g/cm3

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

Decomposes To
ZnSe
Band Gap
1.967 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

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]
ZnO (mp-2133) <1 0 1> <1 0 0> 0.002 99.7
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.002 135.0
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.003 273.6
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.003 70.5
CdS (mp-672) <1 1 0> <1 0 1> 0.003 150.5
Mg (mp-153) <1 1 1> <1 0 0> 0.004 149.6
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.005 351.8
GaP (mp-2490) <1 0 0> <1 0 0> 0.006 149.6
Mg (mp-153) <1 1 0> <1 1 0> 0.007 317.4
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.007 337.5
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.009 149.6
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.010 210.8
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.010 141.1
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.010 199.5
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.012 282.1
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.013 168.7
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.013 282.1
GaN (mp-804) <1 1 0> <1 1 0> 0.013 317.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.013 70.5
Mg (mp-153) <1 0 0> <1 1 0> 0.014 246.8
CdS (mp-672) <1 1 1> <1 0 1> 0.014 210.8
Te2W (mp-22693) <0 0 1> <1 0 1> 0.014 240.9
InAs (mp-20305) <1 1 0> <1 1 0> 0.017 105.8
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.017 249.4
InAs (mp-20305) <1 0 0> <1 0 0> 0.018 74.8
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.020 105.8
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.020 274.3
LiF (mp-1138) <1 1 1> <1 1 0> 0.021 176.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.022 74.8
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.022 168.7
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.022 324.2
Ge (mp-32) <1 1 0> <1 1 0> 0.024 141.1
TbScO3 (mp-31119) <0 0 1> <1 1 1> 0.024 156.4
YVO4 (mp-19133) <1 0 1> <1 0 1> 0.026 210.8
WSe2 (mp-1821) <1 1 1> <1 1 0> 0.026 176.3
Cu (mp-30) <1 1 1> <1 0 0> 0.026 224.4
Cu (mp-30) <1 1 0> <1 0 1> 0.027 150.5
GdScO3 (mp-5690) <0 0 1> <1 1 1> 0.027 156.4
GaSe (mp-1943) <0 0 1> <1 1 0> 0.027 211.6
MoSe2 (mp-1634) <1 1 0> <1 1 0> 0.028 176.3
ZrO2 (mp-2858) <0 1 0> <1 1 1> 0.028 195.5
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.028 210.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.028 105.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.029 299.2
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.030 176.3
Si (mp-149) <1 0 0> <1 0 0> 0.030 149.6
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.031 274.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.032 149.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.032 74.8
MoSe2 (mp-1634) <1 1 1> <1 1 0> 0.033 176.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
66 6 3 0 0 0
6 66 3 0 0 0
3 3 4 0 0 0
0 0 0 2 0 0
0 0 0 0 2 0
0 0 0 0 0 14
Compliance Tensor Sij (10-12Pa-1)
15.8 -0.7 -13.4 0 0 0
-0.7 15.8 -13.4 0 0 0
-13.4 -13.4 304.2 0 0 0
0 0 0 609 0 0
0 0 0 0 609 0
0 0 0 0 0 71.7
Shear Modulus GV
12 GPa
Bulk Modulus KV
18 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
11 GPa
Elastic Anisotropy
19.83
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Zn Se
Final Energy/Atom
-2.9326 eV
Corrected Energy
-11.7305 eV
-11.7305 eV = -11.7305 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 162905

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)