material

CuAuSe4

ID:

mp-30151

DOI:

10.17188/1204568


Tags: Gold copper trio-triselenide selenide

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
-0.080 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
6.96 g/cm3

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

Decomposes To
Stable
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
P21/m [11]
Hall
-P 2yb
Point Group
2/m
Crystal System
monoclinic

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]
WS2 (mp-224) <0 0 1> <0 1 1> 0.010 248.0
MoS2 (mp-1434) <0 0 1> <0 1 1> 0.010 248.0
SiC (mp-7631) <0 0 1> <0 1 0> 0.010 182.6
SiC (mp-11714) <0 0 1> <0 1 0> 0.011 182.6
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.016 268.6
Mg (mp-153) <0 0 1> <0 1 1> 0.017 248.0
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.019 215.6
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.026 255.6
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.027 255.6
LiGaO2 (mp-5854) <1 0 0> <0 1 1> 0.028 248.0
TePb (mp-19717) <1 0 0> <0 1 1> 0.031 297.6
PbS (mp-21276) <1 1 1> <0 1 1> 0.033 248.0
Mg (mp-153) <1 0 0> <1 1 0> 0.035 215.6
KCl (mp-23193) <1 0 0> <0 0 1> 0.036 201.4
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.041 182.6
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.041 216.5
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.042 302.1
Al (mp-134) <1 0 0> <0 1 0> 0.048 146.1
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.048 182.6
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.050 167.9
AlN (mp-661) <0 0 1> <1 1 0> 0.050 143.7
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.051 292.1
ZnSe (mp-1190) <1 0 0> <0 1 0> 0.051 292.1
C (mp-66) <1 1 0> <1 1 -1> 0.052 233.2
Al (mp-134) <1 1 1> <0 0 1> 0.053 201.4
CdS (mp-672) <1 0 1> <0 1 0> 0.055 292.1
MgO (mp-1265) <1 0 0> <1 0 -1> 0.058 274.4
GaAs (mp-2534) <1 0 0> <0 1 0> 0.064 292.1
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.065 146.1
CdS (mp-672) <0 0 1> <0 1 0> 0.066 182.6
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.067 255.6
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.068 302.1
TiO2 (mp-390) <1 0 1> <0 0 1> 0.072 235.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.072 100.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.073 201.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.075 201.4
DyScO3 (mp-31120) <0 1 0> <0 1 0> 0.076 219.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.077 235.0
ZnO (mp-2133) <1 1 0> <0 1 0> 0.079 328.7
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.079 219.1
LiF (mp-1138) <1 1 1> <0 0 1> 0.079 201.4
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.079 335.7
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.080 302.1
LiGaO2 (mp-5854) <1 1 0> <1 0 1> 0.080 144.3
NaCl (mp-22862) <1 0 0> <0 1 0> 0.085 292.1
AlN (mp-661) <1 1 0> <1 0 0> 0.086 247.6
InP (mp-20351) <1 1 1> <0 1 1> 0.088 248.0
Ge (mp-32) <1 0 0> <0 1 0> 0.094 292.1
ZnO (mp-2133) <0 0 1> <0 1 0> 0.097 219.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.097 268.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
113 18 22 0 -14 0
18 76 20 0 -3 0
22 20 21 0 -2 0
0 0 0 20 0 -5
-14 -3 -2 0 20 0
0 0 0 -5 0 23
Compliance Tensor Sij (10-12Pa-1)
11.9 0.4 -11.8 0 7.1 0
0.4 17.4 -16.3 0 1.2 0
-11.8 -16.3 73.2 0 -3.8 0
0 0 0 52.3 0 10.4
7.1 1.2 -3.8 0 54.5 0
0 0 0 10.4 0 45.1
Shear Modulus GV
23 GPa
Bulk Modulus KV
37 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
21 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
29 GPa
Elastic Anisotropy
3.10
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Se Au
Final Energy/Atom
-3.6350 eV
Corrected Energy
-43.6201 eV
-43.6201 eV = -43.6201 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 93052

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)