material

Zn(GaS2)2

ID:

mp-34467

DOI:

10.17188/1206833

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

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
-1.104 eV

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

Energy Above Hull / Atom
0.009 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
3.71 g/cm3

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

Decomposes To
Zn(GaS2)2
Band Gap
1.892 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 ↑ ↓

  • 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 0 0> <0 0 1> 0.000 219.7
InSb (mp-20012) <1 0 0> <0 0 1> 0.001 219.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.003 109.9
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.006 27.5
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.006 189.7
SiC (mp-11714) <1 0 1> <1 0 0> 0.007 227.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.009 357.0
MgO (mp-1265) <1 1 1> <0 0 1> 0.011 219.7
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.011 27.5
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.012 57.0
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.013 164.8
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.015 329.6
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.016 253.0
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.019 284.8
AlN (mp-661) <0 0 1> <1 0 0> 0.022 170.9
Ni (mp-23) <1 0 0> <0 0 1> 0.026 109.9
Ag (mp-124) <1 0 0> <0 0 1> 0.028 137.3
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.028 170.9
SiC (mp-8062) <1 0 0> <0 0 1> 0.030 247.2
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.030 341.8
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.031 219.7
ZnO (mp-2133) <1 1 1> <1 1 1> 0.032 255.4
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.032 189.7
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.039 80.6
CdS (mp-672) <1 1 1> <1 0 1> 0.041 316.2
GaN (mp-804) <1 1 1> <1 1 0> 0.042 241.7
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.042 255.4
C (mp-48) <1 0 1> <0 0 1> 0.043 302.1
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.044 219.7
GdScO3 (mp-5690) <0 0 1> <1 1 1> 0.045 255.4
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.046 63.2
Mg (mp-153) <1 1 1> <1 1 0> 0.055 241.7
Cu (mp-30) <1 0 0> <0 0 1> 0.055 219.7
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.056 219.7
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.062 241.7
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.067 284.8
AlN (mp-661) <1 1 1> <1 0 1> 0.069 253.0
GaP (mp-2490) <1 1 0> <1 0 0> 0.072 170.9
Au (mp-81) <1 0 0> <0 0 1> 0.072 137.3
GaTe (mp-542812) <1 0 0> <1 0 0> 0.073 227.9
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.082 284.8
Te2W (mp-22693) <0 0 1> <0 0 1> 0.082 357.0
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.083 170.9
C (mp-48) <0 0 1> <1 0 0> 0.084 227.9
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.087 109.9
Mg (mp-153) <1 0 0> <0 0 1> 0.091 82.4
GaP (mp-2490) <1 0 0> <1 1 0> 0.093 241.7
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.093 302.1
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.097 241.7
ZnO (mp-2133) <1 0 1> <0 0 1> 0.103 302.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
73 43 28 0 0 0
43 73 28 0 0 0
28 28 66 0 0 0
0 0 0 35 0 0
0 0 0 0 35 0
0 0 0 0 0 51
Compliance Tensor Sij (10-12Pa-1)
22.1 -11.3 -4.6 0 0 0
-11.3 22.1 -4.6 0 0 0
-4.6 -4.6 19.1 0 0 0
0 0 0 28.8 0 0
0 0 0 0 28.8 0
0 0 0 0 0 19.8
Shear Modulus GV
32 GPa
Bulk Modulus KV
45 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
45 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
45 GPa
Elastic Anisotropy
0.98
Poisson's Ratio
0.23

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.08005 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08005 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.07087
Piezoelectric Modulus ‖eijmax
0.04445 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.09 -0.00 -0.01
-0.00 6.09 -0.01
-0.01 -0.01 5.95
Dielectric Tensor εij (total)
9.68 0.01 -0.03
0.01 9.68 -0.03
-0.03 -0.03 9.16
Polycrystalline dielectric constant εpoly
(electronic contribution)
6.04
Polycrystalline dielectric constant εpoly
(total)
9.50
Refractive Index n
2.46
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
63
U Values
--
Pseudopotentials
VASP PAW: Ga_d S Zn
Final Energy/Atom
-4.1312 eV
Corrected Energy
-31.5721 eV
-31.5721 eV = -28.9183 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

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)