material

AgSbTe2

ID:

mp-12360

DOI:

10.17188/1188730


Tags: Silver antimony ditelluride

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
-0.088 eV

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

Energy Above Hull / Atom
0.017 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
6.98 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.000 66.3
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.000 66.3
C (mp-66) <1 1 1> <0 0 1> 0.001 66.3
InAs (mp-20305) <1 1 1> <0 0 1> 0.001 66.3
CdS (mp-672) <0 0 1> <0 0 1> 0.002 198.9
ZnO (mp-2133) <1 0 0> <1 0 1> 0.004 278.6
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.005 116.0
GaN (mp-804) <0 0 1> <0 0 1> 0.008 116.0
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.008 274.1
LiF (mp-1138) <1 1 1> <0 0 1> 0.009 116.0
TiO2 (mp-390) <1 0 1> <1 1 0> 0.015 158.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.015 198.9
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.017 364.6
TiO2 (mp-390) <0 0 1> <0 0 1> 0.020 116.0
BN (mp-984) <1 0 1> <0 0 1> 0.025 182.3
AlN (mp-661) <1 0 0> <0 0 1> 0.028 331.5
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.033 348.0
BN (mp-984) <1 1 1> <1 0 0> 0.035 274.1
CdSe (mp-2691) <1 1 1> <0 0 1> 0.037 66.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.048 198.9
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.053 314.9
C (mp-48) <0 0 1> <0 0 1> 0.054 149.2
BN (mp-984) <0 0 1> <0 0 1> 0.055 16.6
GaSb (mp-1156) <1 1 1> <0 0 1> 0.057 66.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.058 66.3
InAs (mp-20305) <1 0 0> <0 0 1> 0.059 265.2
TePb (mp-19717) <1 0 0> <0 0 1> 0.060 348.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.061 314.9
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.069 265.2
CdTe (mp-406) <1 0 0> <0 0 1> 0.072 348.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.073 116.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.074 116.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.076 66.3
CdTe (mp-406) <1 1 0> <0 0 1> 0.076 248.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.077 66.3
InSb (mp-20012) <1 1 0> <0 0 1> 0.078 248.6
TiO2 (mp-390) <1 0 0> <0 0 1> 0.078 149.2
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.078 66.3
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.078 248.6
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.081 314.9
InSb (mp-20012) <1 0 0> <0 0 1> 0.086 348.0
PbSe (mp-2201) <1 1 1> <0 0 1> 0.087 66.3
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.087 215.4
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.092 248.6
C (mp-66) <1 0 0> <0 0 1> 0.093 265.2
KCl (mp-23193) <1 1 1> <0 0 1> 0.093 215.4
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.095 265.2
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.103 314.9
SiC (mp-8062) <1 0 0> <0 0 1> 0.104 132.6
GaN (mp-804) <1 0 1> <0 0 1> 0.106 248.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
77 36 40 6 0 0
36 77 40 -6 -0 0
40 40 62 0 0 0
6 -6 0 20 0 -0
0 -0 0 0 20 6
0 0 0 -0 6 21
Compliance Tensor Sij (10-12Pa-1)
21.8 -5.2 -10.9 -8.7 0 0
-5.2 21.8 -10.9 8.7 0 0
-10.9 -10.9 30.3 0 0 0
-8.7 8.7 0 55.9 0 0
0 0 0 0 55.9 -17.4
0 0 0 0 -17.4 54
Shear Modulus GV
19 GPa
Bulk Modulus KV
50 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
50 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
50 GPa
Elastic Anisotropy
0.62
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Ag Sb Te
Final Energy/Atom
-3.3983 eV
Corrected Energy
-13.5933 eV
-13.5933 eV = -13.5933 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 170663

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)