material

AgSbTe2

ID:

mp-12359

DOI:

10.17188/1188728


Tags: Silver antimony 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
-0.039 eV

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

Energy Above Hull / Atom
0.066 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
7.02 g/cm3

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

Decomposes To
Sb2Te3 + Ag2Te
Band Gap
0.000 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
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]
Cu (mp-30) <1 0 0> <0 0 1> 0.001 170.2
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.002 52.7
CsI (mp-614603) <1 0 0> <0 0 1> 0.013 245.9
GaSe (mp-1943) <0 0 1> <1 0 1> 0.016 227.1
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.018 259.5
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.021 245.9
WSe2 (mp-1821) <1 1 0> <1 0 1> 0.022 259.5
LiGaO2 (mp-5854) <1 1 1> <1 1 1> 0.025 167.2
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.030 94.6
YAlO3 (mp-3792) <1 1 1> <1 1 1> 0.030 125.4
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.038 283.7
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.043 151.3
SiC (mp-11714) <1 0 0> <1 1 1> 0.048 125.4
LiGaO2 (mp-5854) <1 1 0> <1 0 1> 0.054 97.3
ZrO2 (mp-2858) <0 1 1> <1 0 1> 0.055 194.7
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.061 64.9
CaCO3 (mp-3953) <1 0 0> <1 0 1> 0.065 259.5
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.068 316.3
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.069 194.7
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.073 223.7
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.074 292.6
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.076 149.1
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.076 210.9
Si (mp-149) <1 0 0> <1 1 0> 0.077 149.1
GaSe (mp-1943) <1 0 1> <1 1 1> 0.078 209.0
WSe2 (mp-1821) <1 1 1> <1 0 1> 0.078 259.5
Ni (mp-23) <1 1 0> <1 0 0> 0.080 52.7
ZnO (mp-2133) <0 0 1> <1 0 1> 0.080 64.9
BN (mp-984) <0 0 1> <1 0 1> 0.083 32.4
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.085 158.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 0 1> 0.092 194.7
LiF (mp-1138) <1 1 0> <1 0 0> 0.094 210.9
KTaO3 (mp-3614) <1 1 1> <1 0 1> 0.095 194.7
TePb (mp-19717) <1 0 0> <0 0 1> 0.096 170.2
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.098 245.9
LiF (mp-1138) <1 0 0> <1 1 0> 0.099 149.1
C (mp-48) <0 0 1> <0 0 1> 0.108 94.6
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.109 227.1
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.110 227.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.111 18.9
Ni (mp-23) <1 1 1> <1 0 1> 0.114 64.9
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.119 227.1
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.125 209.0
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.133 113.5
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.138 223.7
Al (mp-134) <1 1 0> <1 0 0> 0.140 210.9
SiC (mp-7631) <1 0 0> <0 0 1> 0.144 94.6
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.148 369.0
GaN (mp-804) <1 1 0> <1 0 0> 0.148 237.2
Al (mp-134) <1 1 1> <1 0 1> 0.155 194.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
70 55 29 0 0 0
55 70 29 0 0 0
29 29 105 0 0 0
0 0 0 15 0 0
0 0 0 0 15 0
0 0 0 0 0 39
Compliance Tensor Sij (10-12Pa-1)
38.7 -29.4 -2.6 0 0 0
-29.4 38.7 -2.6 0 0 0
-2.6 -2.6 11 0 0 0
0 0 0 67.3 0 0
0 0 0 0 67.3 0
0 0 0 0 0 25.4
Shear Modulus GV
22 GPa
Bulk Modulus KV
52 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
52 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
52 GPa
Elastic Anisotropy
2.29
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Ag Sb Te
Final Energy/Atom
-3.3491 eV
Corrected Energy
-13.3963 eV
-13.3963 eV = -13.3963 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 170662

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)