material

Zn(GaTe2)2

ID:

mp-15777

DOI:

10.17188/1191363


Tags: High pressure experimental phase Zinc tetratellurodigallate Tellurium zinc gallide (4/1/2) Zinc gallium telluride (1/2/4)

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
-0.379 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
5.36 g/cm3

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

Decomposes To
Stable
Band Gap
1.016 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]
C (mp-66) <1 0 0> <0 0 1> 0.000 331.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.013 146.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.013 292.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.015 206.6
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.019 103.3
Al (mp-134) <1 0 0> <1 0 0> 0.022 146.1
Al (mp-134) <1 1 0> <1 1 0> 0.023 206.6
SiC (mp-7631) <0 0 1> <1 0 0> 0.030 292.1
AlN (mp-661) <0 0 1> <0 0 1> 0.031 295.0
Ag (mp-124) <1 0 0> <1 0 0> 0.032 292.1
SiC (mp-11714) <0 0 1> <1 0 0> 0.032 292.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.039 103.3
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.039 184.4
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.051 73.8
Ni (mp-23) <1 1 0> <1 1 0> 0.055 103.3
GaN (mp-804) <1 0 0> <0 0 1> 0.057 184.4
C (mp-48) <1 1 0> <0 0 1> 0.057 331.9
BN (mp-984) <1 0 0> <1 0 0> 0.062 292.1
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.062 292.1
KCl (mp-23193) <1 0 0> <0 0 1> 0.063 331.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.065 146.1
Cu (mp-30) <1 0 0> <0 0 1> 0.069 331.9
ZnO (mp-2133) <1 0 1> <0 0 1> 0.072 221.3
PbS (mp-21276) <1 1 0> <1 1 0> 0.081 103.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.092 147.5
MgO (mp-1265) <1 0 0> <0 0 1> 0.095 36.9
Mg (mp-153) <1 0 0> <0 0 1> 0.095 184.4
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.097 258.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.099 292.1
TiO2 (mp-390) <0 0 1> <0 0 1> 0.101 73.8
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.101 219.1
Cu (mp-30) <1 1 0> <1 1 0> 0.101 206.6
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.106 184.4
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.110 219.1
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.121 206.6
GaAs (mp-2534) <1 0 0> <1 0 0> 0.131 292.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.134 258.2
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.138 245.4
LiGaO2 (mp-5854) <0 1 1> <1 1 1> 0.140 219.3
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.143 103.3
SiC (mp-11714) <1 0 1> <0 0 1> 0.145 258.2
BN (mp-984) <0 0 1> <1 1 1> 0.150 109.7
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.153 109.7
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.160 81.8
PbS (mp-21276) <1 0 0> <0 0 1> 0.162 36.9
SiC (mp-11714) <1 0 0> <0 0 1> 0.163 184.4
SiC (mp-7631) <1 0 0> <0 0 1> 0.164 184.4
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.183 109.7
C (mp-66) <1 1 1> <1 1 1> 0.191 109.7
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.192 73.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
44 19 21 0 0 0
19 44 21 0 0 -0
21 21 46 0 0 0
0 0 0 25 0 0
0 0 0 0 25 0
0 -0 0 0 0 25
Compliance Tensor Sij (10-12Pa-1)
30.9 -8.3 -10.1 0 0 -0.2
-8.3 30.9 -10.1 0 0 0.2
-10.1 -10.1 30.7 0 0 0
0 0 0 40 0 0
0 0 0 0 40 0
-0.2 0.2 0 0 0 40.3
Shear Modulus GV
20 GPa
Bulk Modulus KV
28 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
28 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
28 GPa
Elastic Anisotropy
0.62
Poisson's Ratio
0.23

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 -0.00000 0.00000 -0.01754 0.01774 -0.00000
-0.00000 -0.00000 0.00000 -0.01774 -0.01754 -0.00000
0.01774 -0.01774 0.00000 0.00000 0.00000 -0.01754
Piezoelectric Modulus ‖eijmax
0.03062 C/m2
Crystallographic Direction vmax
0.00000
0.00000
-1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
10.40 0.00 0.00
0.00 10.40 -0.00
0.00 -0.00 10.63
Dielectric Tensor εij (total)
13.28 0.00 0.00
0.00 13.28 -0.00
0.00 -0.00 13.93
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.49
Polycrystalline dielectric constant εpoly
(total)
3.49
Refractive Index n
1.87
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu4(SnSe4)2 (mvc-14983) 0.6252 0.022 4
ZnAgPS4 (mp-558807) 0.5247 0.000 4
CaZnSO (mp-7204) 0.2830 0.011 4
LiZnPS4 (mp-11175) 0.6505 0.000 4
LiVBO4 (mp-770986) 0.6696 0.088 4
Ge3As4 (mp-569600) 0.5106 0.050 2
Si3As4 (mp-570744) 0.4173 0.072 2
SiP2 (mp-9996) 0.6022 0.000 2
As4C3 (mp-568505) 0.2278 0.872 2
C3N4 (mp-571653) 0.3273 0.488 2
Zn(GaSe2)2 (mp-15776) 0.0875 0.000 3
Al2ZnTe4 (mp-7908) 0.0625 0.000 3
Cd(InSe2)2 (mp-22304) 0.0977 0.000 3
Ag2HgI4 (mp-23485) 0.1185 0.000 3
In2AgSe4 (mp-1025331) 0.0956 0.090 3
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 Ga_d Te
Final Energy/Atom
-3.2242 eV
Corrected Energy
-22.5693 eV
-22.5693 eV = -22.5693 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 635531
  • 290911
  • 44888
Submitted by
User remarks:
  • High pressure experimental phase
  • Tellurium zinc gallide (4/1/2)

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)