material

CuAgTe2

ID:

mp-2977

DOI:

10.17188/1204231

Warnings: [?]
  1. Large change in c lattice parameter during relaxation.
  2. Structure has been removed in the 2012 version of ICSD.

Tags: Copper silver telluride (1/1/2)

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
-0.002 eV

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

Energy Above Hull / Atom
0.053 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
6.89 g/cm3

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

Decomposes To
CuTe + Te + 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
Pmm2 [25]
Hall
P 2 2
Point Group
mm2
Crystal System
orthorhombic

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]
ZnO (mp-2133) <1 1 0> <1 1 0> 0.005 121.5
ZnO (mp-2133) <1 0 0> <1 1 0> 0.007 121.5
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.007 162.0
C (mp-48) <1 0 1> <0 1 0> 0.009 119.9
LiF (mp-1138) <1 0 0> <0 1 0> 0.009 167.8
C (mp-48) <1 1 1> <0 0 1> 0.012 67.6
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.012 162.0
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.015 195.9
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.015 167.8
WS2 (mp-224) <1 0 1> <0 0 1> 0.015 324.3
BN (mp-984) <1 0 0> <0 1 0> 0.015 95.9
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.015 261.2
TePb (mp-19717) <1 1 1> <1 1 1> 0.016 298.9
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.018 141.4
GaAs (mp-2534) <1 1 0> <1 0 1> 0.019 141.4
SiC (mp-11714) <1 1 0> <1 1 0> 0.022 162.0
SiC (mp-7631) <1 1 0> <1 1 0> 0.023 81.0
TePb (mp-19717) <1 1 0> <1 1 0> 0.024 121.5
MoSe2 (mp-1634) <1 0 1> <0 1 0> 0.026 311.7
WSe2 (mp-1821) <1 1 1> <1 0 0> 0.027 261.2
MoSe2 (mp-1634) <1 0 0> <0 1 0> 0.027 311.7
ZrO2 (mp-2858) <0 1 1> <0 1 0> 0.028 119.9
AlN (mp-661) <1 0 1> <0 1 0> 0.028 71.9
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.028 261.2
Ge (mp-32) <1 1 0> <1 0 1> 0.028 141.4
C (mp-48) <0 0 1> <0 0 1> 0.034 94.6
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.036 283.7
Cu (mp-30) <1 1 0> <0 1 1> 0.036 55.0
Ni (mp-23) <1 1 1> <1 0 0> 0.036 65.3
BaF2 (mp-1029) <1 1 0> <0 1 1> 0.037 55.0
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.040 229.7
AlN (mp-661) <1 0 0> <0 1 0> 0.042 47.9
Te2W (mp-22693) <1 0 0> <0 1 0> 0.045 95.9
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.046 228.6
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.047 141.4
LiAlO2 (mp-3427) <1 1 1> <1 1 1> 0.047 213.5
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.047 141.4
C (mp-48) <1 1 0> <1 0 0> 0.047 32.7
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.048 282.7
LiF (mp-1138) <1 1 1> <1 0 0> 0.048 261.2
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.048 261.2
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.050 215.8
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.050 202.7
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.051 283.7
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.051 202.6
Si (mp-149) <1 1 1> <1 1 0> 0.054 202.6
InP (mp-20351) <1 1 0> <1 0 1> 0.054 247.4
Al (mp-134) <1 1 1> <1 0 0> 0.054 261.2
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.055 119.9
LaAlO3 (mp-2920) <1 1 1> <0 1 1> 0.056 247.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
65 7 15 0 0 0
7 10 4 0 0 0
15 4 78 0 0 0
0 0 0 2 0 0
0 0 0 0 16 0
0 0 0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
17.4 -11.9 -2.6 0 0 0
-11.9 111.6 -3.4 0 0 0
-2.6 -3.4 13.5 0 0 0
0 0 0 581 0 0
0 0 0 0 60.7 0
0 0 0 0 0 196.4
Shear Modulus GV
13 GPa
Bulk Modulus KV
23 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
9 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
16 GPa
Elastic Anisotropy
10.23
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Ag Te
Final Energy/Atom
-3.3062 eV
Corrected Energy
-13.2249 eV
-13.2249 eV = -13.2249 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 42482
  • 660103

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)