material

Al2ZnTe4

ID:

mp-7908

DOI:

10.17188/1307813


Tags: Zinc dialuminium 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
Unknown
Formation Energy / Atom
-0.461 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
4.71 g/cm3

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

Decomposes To
Stable
Band Gap
1.625 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 ↑ ↓

  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.000 296.9
GaAs (mp-2534) <1 0 0> <0 0 1> 0.002 296.9
Au (mp-81) <1 0 0> <0 0 1> 0.004 296.9
Ge (mp-32) <1 0 0> <0 0 1> 0.015 296.9
AlN (mp-661) <0 0 1> <0 0 1> 0.022 296.9
Ag (mp-124) <1 0 0> <0 0 1> 0.025 296.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.038 148.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.039 145.9
SiC (mp-7631) <0 0 1> <1 0 0> 0.040 291.8
SiC (mp-11714) <0 0 1> <1 0 0> 0.041 291.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.045 206.4
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.047 103.2
GaN (mp-804) <1 0 0> <0 0 1> 0.049 185.6
C (mp-48) <1 1 0> <0 0 1> 0.051 334.0
Al (mp-134) <1 0 0> <1 0 0> 0.052 145.9
BN (mp-984) <1 0 0> <1 0 0> 0.053 291.8
Al (mp-134) <1 1 0> <1 1 0> 0.056 206.4
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.061 291.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.065 103.2
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.068 185.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.081 145.9
Ni (mp-23) <1 1 0> <1 1 0> 0.092 103.2
BN (mp-984) <0 0 1> <1 1 1> 0.095 109.7
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.098 259.8
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.099 206.4
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.099 109.7
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.099 218.9
SiC (mp-11714) <1 0 0> <0 0 1> 0.101 185.6
SiC (mp-7631) <1 0 0> <0 0 1> 0.103 185.6
NaCl (mp-22862) <1 0 0> <0 0 1> 0.103 296.9
PbS (mp-21276) <1 1 0> <1 1 0> 0.105 103.2
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.110 218.9
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.113 81.9
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.113 185.6
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.114 74.2
Mg (mp-153) <1 0 0> <0 0 1> 0.121 185.6
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.124 109.7
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.125 185.6
C (mp-66) <1 0 0> <1 0 1> 0.130 245.6
KCl (mp-23193) <1 0 0> <0 0 1> 0.132 334.0
C (mp-66) <1 1 1> <1 1 1> 0.133 109.7
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.133 73.0
Cu (mp-30) <1 0 0> <1 0 1> 0.133 245.6
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.134 245.6
C (mp-48) <0 0 1> <1 0 0> 0.134 291.8
SiC (mp-11714) <1 0 1> <0 0 1> 0.141 259.8
GaP (mp-2490) <1 0 0> <0 0 1> 0.144 148.4
ZnO (mp-2133) <1 0 1> <0 0 1> 0.146 222.7
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.148 148.4
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.151 103.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
45 19 22 -0 0 -0
19 45 22 -0 0 0
22 22 47 0 0 0
-0 -0 0 26 -0 0
0 0 0 -0 26 -0
-0 0 -0 0 -0 25
Compliance Tensor Sij (10-12Pa-1)
30.7 -7.9 -10.7 0 0 0.1
-7.9 30.7 -10.7 0 0 -0.1
-10.7 -10.7 31.2 0 0 0
0 0 0 39 0 0
0 0 0 0 39 0
0.1 -0.1 0 0 0 40
Shear Modulus GV
20 GPa
Bulk Modulus KV
29 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
29 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
29 GPa
Elastic Anisotropy
0.67
Poisson's Ratio
0.23

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.04217 -0.02026 0.00000
0.00000 0.00000 0.00000 0.02026 -0.04217 0.00000
-0.01501 0.01501 0.00000 0.00000 0.00000 -0.05498
Piezoelectric Modulus ‖eijmax
0.03002 C/m2
Crystallographic Direction vmax
1.00000
0.60000
0.80000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
8.25 0.01 0.03
0.01 8.26 0.03
0.03 0.03 8.30
Dielectric Tensor εij (total)
10.82 0.03 0.05
0.03 10.83 0.06
0.05 0.06 10.91
Polycrystalline dielectric constant εpoly
(electronic contribution)
8.27
Polycrystalline dielectric constant εpoly
(total)
10.85
Refractive Index n
2.88
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: Al Zn Te
Final Energy/Atom
-3.5092 eV
Corrected Energy
-24.5646 eV
-24.5646 eV = -24.5646 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
1.92 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
1.92 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
2.74 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
2.74 eV
derivative discontinuity
functional
GLLB-SC
0.82 eV

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ICSD IDs
  • 25639

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)