material

Zn(InSe2)2
ID:

mp-34169
DOI:

10.17188/1206734

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

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
-0.601 eV

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

Energy Above Hull / Atom
0.001 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
5.09 g/cm3

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

Decomposes To
Zn(InSe2)2
Band Gap
0.827 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
I42m [121]
Hall
I 4 2
Point Group
42m
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 ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
Ag (mp-124) <1 0 0> <0 0 1> 0.000 34.6
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.000 172.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.001 276.7
SiC (mp-8062) <1 0 0> <0 0 1> 0.001 172.9
Al (mp-134) <1 0 0> <0 0 1> 0.002 276.7
TePb (mp-19717) <1 0 0> <0 0 1> 0.002 172.9
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.003 311.3
PbSe (mp-2201) <1 0 0> <0 0 1> 0.004 311.3
GaSb (mp-1156) <1 0 0> <0 0 1> 0.010 311.3
Au (mp-81) <1 0 0> <0 0 1> 0.011 34.6
Au (mp-81) <1 1 0> <0 0 1> 0.013 172.9
Au (mp-81) <1 1 1> <0 0 1> 0.014 242.1
CsI (mp-614603) <1 0 0> <0 0 1> 0.018 311.3
CdSe (mp-2691) <1 0 0> <0 0 1> 0.019 311.3
Mg (mp-153) <1 0 1> <0 0 1> 0.021 207.5
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.021 276.7
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.031 276.7
Ag (mp-124) <1 1 1> <0 0 1> 0.034 242.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.034 242.1
CdWO4 (mp-19387) <1 1 0> <1 1 1> 0.034 203.7
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.037 172.9
Ni (mp-23) <1 0 0> <0 0 1> 0.040 311.3
SiC (mp-11714) <1 0 0> <0 0 1> 0.042 345.8
GaN (mp-804) <1 0 1> <0 0 1> 0.045 207.5
GaP (mp-2490) <1 0 0> <0 0 1> 0.056 276.7
BN (mp-984) <1 1 0> <1 0 1> 0.060 304.2
Ni (mp-23) <1 1 0> <1 1 0> 0.060 191.6
C (mp-48) <1 1 0> <1 0 1> 0.060 304.2
SiC (mp-11714) <1 0 1> <1 0 1> 0.063 228.1
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.063 270.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.064 311.3
LaF3 (mp-905) <1 0 0> <1 0 0> 0.069 270.9
GaN (mp-804) <1 1 1> <0 0 1> 0.073 276.7
CdS (mp-672) <0 0 1> <0 0 1> 0.074 242.1
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.075 311.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.075 345.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.075 276.7
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.076 135.5
CdTe (mp-406) <1 0 0> <0 0 1> 0.081 172.9
Mg (mp-153) <1 1 1> <0 0 1> 0.083 276.7
Cu (mp-30) <1 0 0> <0 0 1> 0.084 172.9
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.085 311.3
Mg (mp-153) <1 0 0> <1 1 0> 0.089 287.3
InSb (mp-20012) <1 0 0> <0 0 1> 0.094 172.9
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.094 311.3
InAs (mp-20305) <1 0 0> <0 0 1> 0.096 311.3
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.096 311.3
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.112 172.9
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.115 69.2
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.117 270.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
43 24 23 0 0 0
24 43 23 0 0 0
23 23 46 0 0 0
0 0 0 23 0 0
0 0 0 0 23 0
0 0 0 0 0 26
Compliance Tensor Sij (10-12Pa-1)
37.9 -15.3 -11.2 0 0 0
-15.3 37.9 -11.2 0 0 0
-11.2 -11.2 33 0 0 0
0 0 0 43.4 0 0
0 0 0 0 43.4 0
0 0 0 0 0 38.2
Shear Modulus GV
19 GPa
Bulk Modulus KV
30 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
30 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
30 GPa
Elastic Anisotropy
0.96
Poisson's Ratio
0.26

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00105 -0.00054 -0.00052 0.00000 -0.00002 0.00000
-0.00000 -0.00000 -0.00000 -0.00074 0.00000 -0.00054
-0.00002 -0.00074 0.00076 -0.00000 -0.00052 0.00000
Piezoelectric Modulus ‖eij‖max
0.00129 C/m2
Crystallographic Direction vmax
-0.99960
-0.02835
-0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
7.68 -0.00 -0.06
-0.00 7.75 0.00
-0.06 -0.00 7.64
Dielectric Tensor εij (total)
11.48 -0.00 -0.19
-0.00 11.66 0.00
-0.19 -0.00 11.35
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
2.56
Polycrystalline dielectric constant εpoly
(total)
2.56
Refractive Index n
1.60
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu4(SnSe4)2 (mvc-14983) 0.6011 0.022 4
ZnAgPS4 (mp-558807) 0.4429 0.000 4
CaZnSO (mp-7204) 0.3113 0.011 4
LiZnPS4 (mp-11175) 0.5933 0.000 4
LiVBO4 (mp-770986) 0.6399 0.088 4
Ge3As4 (mp-569600) 0.4547 0.050 2
Si3As4 (mp-570744) 0.3692 0.072 2
SiP2 (mp-9996) 0.4824 0.000 2
As4C3 (mp-568505) 0.2163 0.872 2
C3N4 (mp-571653) 0.4048 0.488 2
Cd(GaTe2)2 (mp-13949) 0.1683 0.000 3
Cd(InSe2)2 (mp-22304) 0.1549 0.000 3
In2HgSe4 (mp-20731) 0.1578 0.000 3
Mn(GaSe2)2 (mp-20261) 0.1584 0.000 3
Mn(InTe2)2 (mp-675577) 0.0920 0.000 3
Li4Mn3P3O12F (mp-762779) 0.7439 0.074 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: In_d Se Zn
Final Energy/Atom
-3.5553 eV
Corrected Energy
-24.8873 eV
-24.8873 eV = -24.8873 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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User remarks:
  • Ordering of Disordered Crystal

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)