material

AlAgTe2

ID:

mp-14092

DOI:

10.17188/1189925


Tags: Silver aluminium 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
-0.359 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
5.14 g/cm3

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

Decomposes To
Stable
Band Gap
1.047 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
I42d [122]
Hall
I 4 2bw
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]
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.000 164.8
GaAs (mp-2534) <1 0 0> <0 0 1> 0.005 164.8
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.007 118.5
KCl (mp-23193) <1 0 0> <0 0 1> 0.024 41.2
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.025 164.8
Ge (mp-32) <1 0 0> <0 0 1> 0.027 164.8
GaN (mp-804) <0 0 1> <0 0 1> 0.028 288.4
C (mp-66) <1 0 0> <0 0 1> 0.029 164.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.031 329.6
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.041 118.5
Al (mp-134) <1 0 0> <0 0 1> 0.046 82.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.050 164.8
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.052 177.4
SiC (mp-8062) <1 0 0> <0 0 1> 0.052 329.6
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.062 314.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.064 82.4
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.070 247.2
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.072 235.7
Te2W (mp-22693) <0 0 1> <1 0 1> 0.077 88.7
Ni (mp-23) <1 1 0> <0 0 1> 0.085 329.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.090 82.4
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.097 206.0
Ni (mp-23) <1 0 0> <0 0 1> 0.111 206.0
Cu (mp-30) <1 0 0> <0 0 1> 0.115 206.0
PbS (mp-21276) <1 0 0> <0 0 1> 0.115 329.6
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.126 237.0
NaCl (mp-22862) <1 0 0> <0 0 1> 0.133 164.8
CdS (mp-672) <1 1 1> <0 0 1> 0.135 206.0
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.138 164.8
Ni (mp-23) <1 1 1> <1 0 0> 0.141 314.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.168 329.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.169 329.6
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.174 314.3
C (mp-48) <0 0 1> <0 0 1> 0.197 206.0
GaN (mp-804) <1 0 0> <0 0 1> 0.206 206.0
GaTe (mp-542812) <0 0 1> <1 1 0> 0.216 222.2
ZnO (mp-2133) <1 0 1> <1 0 0> 0.218 78.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.221 235.7
YVO4 (mp-19133) <1 1 0> <1 0 1> 0.231 266.1
Au (mp-81) <1 0 0> <1 0 0> 0.232 157.1
AlN (mp-661) <1 0 1> <0 0 1> 0.232 288.4
AlN (mp-661) <0 0 1> <0 0 1> 0.233 206.0
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.236 157.1
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.255 235.7
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.256 235.7
Ag (mp-124) <1 0 0> <1 0 0> 0.258 157.1
KCl (mp-23193) <1 1 0> <1 0 1> 0.261 177.4
CdS (mp-672) <0 0 1> <0 0 1> 0.265 329.6
ZnO (mp-2133) <1 0 0> <0 0 1> 0.266 206.0
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.284 111.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
58 34 36 0 0 0
34 58 36 0 0 0
36 36 54 0 0 0
0 0 0 22 0 0
0 0 0 0 22 0
0 0 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
31.7 -9.9 -14.5 0 0 0
-9.9 31.7 -14.5 0 0 0
-14.5 -14.5 37.7 0 0 0
0 0 0 44.6 0 0
0 0 0 0 44.6 0
0 0 0 0 0 44.8
Shear Modulus GV
18 GPa
Bulk Modulus KV
42 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
42 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
42 GPa
Elastic Anisotropy
0.70
Poisson's Ratio
0.33

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.08423 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08423 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.03934
Piezoelectric Modulus ‖eijmax
0.02485 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
8.83 -0.00 -0.01
-0.00 8.83 -0.01
-0.01 -0.01 8.82
Dielectric Tensor εij (total)
10.95 0.00 0.01
0.00 10.95 0.01
0.01 0.01 10.96
Polycrystalline dielectric constant εpoly
(electronic contribution)
8.83
Polycrystalline dielectric constant εpoly
(total)
10.95
Refractive Index n
2.97
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Al Ag Te
Final Energy/Atom
-3.5756 eV
Corrected Energy
-28.6046 eV
-28.6046 eV = -28.6046 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
1.50 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
1.50 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
2.12 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
2.12 eV
derivative discontinuity
functional
GLLB-SC
0.62 eV

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ICSD IDs
  • 28746

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)