material

Cu3AsSe4

ID:

mp-675626

DOI:

10.17188/1282777


Tags: Copper(I) tetraselenoarsenate(V)

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
Non-magnetic
Formation Energy / Atom
-0.150 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
5.49 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
I42m [121]
Hall
I 4 2
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]
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.000 158.0
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.001 158.0
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.003 158.0
TiO2 (mp-2657) <0 0 1> <1 1 1> 0.013 282.1
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.014 63.2
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.020 88.6
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.025 63.2
InP (mp-20351) <1 0 0> <1 1 1> 0.027 282.1
Mg (mp-153) <1 0 0> <1 0 0> 0.032 250.5
Au (mp-81) <1 0 0> <0 0 1> 0.036 158.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.037 187.9
YAlO3 (mp-3792) <1 1 0> <1 1 1> 0.038 282.1
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.043 88.6
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.052 284.4
C (mp-66) <1 0 0> <0 0 1> 0.055 63.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.056 250.5
ZnO (mp-2133) <1 1 0> <1 0 1> 0.066 210.4
CdS (mp-672) <1 0 0> <0 0 1> 0.069 316.0
LaF3 (mp-905) <1 1 0> <1 0 1> 0.070 280.6
C (mp-48) <0 0 1> <1 0 1> 0.074 210.4
ZnO (mp-2133) <1 1 1> <1 0 0> 0.082 62.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.087 31.6
Ag (mp-124) <1 0 0> <0 0 1> 0.089 158.0
Ag (mp-124) <1 1 0> <1 1 0> 0.092 265.7
WS2 (mp-224) <1 1 0> <0 0 1> 0.095 158.0
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.103 63.2
CsI (mp-614603) <1 1 0> <1 1 0> 0.104 88.6
AlN (mp-661) <0 0 1> <1 0 0> 0.104 313.1
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.110 88.6
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.113 63.2
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.116 265.7
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.120 94.0
WS2 (mp-224) <1 1 1> <0 0 1> 0.120 158.0
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.121 265.7
MgF2 (mp-1249) <0 0 1> <1 1 1> 0.122 282.1
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.128 221.2
NaCl (mp-22862) <1 1 1> <1 1 1> 0.131 282.1
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.142 250.5
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.148 88.6
PbSe (mp-2201) <1 0 0> <0 0 1> 0.154 158.0
GaN (mp-804) <1 0 0> <1 0 0> 0.156 250.5
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.157 158.0
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.159 221.2
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.160 140.3
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.162 158.0
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.164 31.6
Au (mp-81) <1 1 0> <1 1 0> 0.171 265.7
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.174 280.6
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.176 88.6
C (mp-48) <1 0 0> <0 0 1> 0.179 252.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
82 52 52 0 0 0
52 82 52 0 0 0
52 52 79 0 0 0
0 0 0 30 0 0
0 0 0 0 30 0
0 0 0 0 0 27
Compliance Tensor Sij (10-12Pa-1)
24 -8.7 -10 0 0 0
-8.7 24 -10 0 0 0
-10 -10 25.7 0 0 0
0 0 0 33.9 0 0
0 0 0 0 33.9 0
0 0 0 0 0 36.5
Shear Modulus GV
23 GPa
Bulk Modulus KV
62 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
62 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
62 GPa
Elastic Anisotropy
0.58
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: Cu_pv As Se
Final Energy/Atom
-4.0145 eV
Corrected Energy
-32.1161 eV
-32.1161 eV = -32.1161 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 610361
User remarks:
  • ordering of disordered crystal

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)