material

Zn(InTe2)2

ID:

mp-20832

DOI:

10.17188/1196033


Tags: High pressure experimental phase Zinc diindium telluride

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
-0.381 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
5.44 g/cm3

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

Decomposes To
Stable
Band Gap
0.829 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
I4 [82]
Hall
I 4
Point Group
4
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> 0.000 155.7
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.000 194.6
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.003 311.3
PbSe (mp-2201) <1 0 0> <0 0 1> 0.004 38.9
CdTe (mp-406) <1 0 0> <0 0 1> 0.004 350.2
AlN (mp-661) <0 0 1> <1 0 0> 0.004 236.5
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.005 155.7
InSb (mp-20012) <1 0 0> <0 0 1> 0.008 350.2
Au (mp-81) <1 0 0> <0 0 1> 0.011 155.7
GaSb (mp-1156) <1 0 0> <0 0 1> 0.011 38.9
C (mp-66) <1 1 0> <0 0 1> 0.017 272.4
CsI (mp-614603) <1 0 0> <0 0 1> 0.019 311.3
CdSe (mp-2691) <1 0 0> <0 0 1> 0.020 38.9
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.026 111.5
Cu (mp-30) <1 1 0> <1 1 0> 0.026 111.5
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.027 87.9
Au (mp-81) <1 1 0> <1 1 0> 0.032 223.0
MgO (mp-1265) <1 0 0> <0 0 1> 0.034 311.3
GaN (mp-804) <0 0 1> <0 0 1> 0.036 311.3
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.041 272.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.043 311.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.043 311.3
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.054 155.7
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.057 87.9
Ag (mp-124) <1 1 0> <1 1 0> 0.058 223.0
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.061 223.0
SiC (mp-8062) <1 0 0> <0 0 1> 0.061 38.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.062 38.9
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.066 233.5
TePb (mp-19717) <1 0 0> <0 0 1> 0.069 350.2
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.070 350.2
Mg (mp-153) <0 0 1> <0 0 1> 0.071 311.3
SiC (mp-11714) <0 0 1> <1 0 1> 0.074 263.8
Te2W (mp-22693) <1 0 0> <0 0 1> 0.076 194.6
SiC (mp-7631) <0 0 1> <1 0 1> 0.077 263.8
Te2W (mp-22693) <0 0 1> <1 0 1> 0.083 87.9
SiC (mp-8062) <1 1 1> <1 0 1> 0.083 263.8
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.087 38.9
SiC (mp-11714) <1 0 1> <1 0 1> 0.087 263.8
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.092 311.3
PbSe (mp-2201) <1 1 0> <1 1 0> 0.094 111.5
C (mp-48) <1 1 0> <1 0 1> 0.094 263.8
AlN (mp-661) <1 0 0> <0 0 1> 0.095 350.2
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.096 311.3
InAs (mp-20305) <1 0 0> <0 0 1> 0.099 38.9
ZnO (mp-2133) <1 0 0> <0 0 1> 0.099 194.6
SiC (mp-7631) <1 0 1> <0 0 1> 0.109 194.6
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.110 194.6
GaSb (mp-1156) <1 1 0> <1 1 0> 0.119 111.5
AlN (mp-661) <1 0 1> <0 0 1> 0.120 350.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
36 19 17 -0 -0 0
19 36 17 0 0 -0
17 17 36 -0 0 0
-0 0 -0 19 -0 0
-0 0 0 0 19 -0
0 -0 0 0 -0 22
Compliance Tensor Sij (10-12Pa-1)
41.8 -16.5 -11.7 0 0 -0.6
-16.5 41.8 -11.7 0 0 0.6
-11.7 -11.7 38.5 0 0 0
0 0 0 53.7 0 0
0 0 0 0 53.7 0
-0.6 0.6 0 0 0 46.1
Shear Modulus GV
16 GPa
Bulk Modulus KV
24 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
24 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
24 GPa
Elastic Anisotropy
0.74
Poisson's Ratio
0.24

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
-0.00000 0.00000 -0.00000 -0.00585 0.03353 0.00000
0.00000 0.00000 0.00000 -0.03353 -0.00585 0.00000
0.03353 -0.03353 -0.00000 0.00000 -0.00000 -0.00585
Piezoelectric Modulus ‖eijmax
0.04779 C/m2
Crystallographic Direction vmax
0.00000
0.99627
-0.08632

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
10.16 -0.00 -0.00
-0.00 10.16 -0.00
-0.00 -0.00 10.04
Dielectric Tensor εij (total)
13.39 -0.00 -0.00
-0.00 13.39 -0.00
-0.00 -0.00 13.62
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.37
Polycrystalline dielectric constant εpoly
(total)
3.37
Refractive Index n
1.84
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu4(SnSe4)2 (mvc-14983) 0.5312 0.022 4
ZnAgPS4 (mp-558807) 0.5328 0.000 4
CaZnSO (mp-7204) 0.2908 0.011 4
LiCoPO4 (mp-761709) 0.7122 0.066 4
LiVBO4 (mp-770986) 0.7124 0.088 4
Ge3As4 (mp-569600) 0.4608 0.050 2
Si3As4 (mp-570744) 0.3826 0.072 2
As4C3 (mp-568505) 0.2632 0.872 2
C3N4 (mp-571653) 0.4902 0.488 2
GaTe (mp-542812) 0.5565 0.000 2
Cd(InSe2)2 (mp-568032) 0.1378 0.004 3
Sn(HgSe2)2 (mp-10955) 0.1058 0.001 3
Cd(InSe2)2 (mp-568661) 0.1237 0.003 3
Zn(InSe2)2 (mp-22607) 0.0935 0.000 3
Hg2GeSe4 (mp-3167) 0.1507 0.000 3
Li4Mn3P3O12F (mp-762779) 0.7101 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: Zn In_d Te
Final Energy/Atom
-3.1373 eV
Corrected Energy
-21.9611 eV
-21.9611 eV = -21.9611 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 25650
Submitted by
User remarks:
  • High pressure experimental phase
  • Zinc diindium telluride

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)