material

CuAs

ID:

mp-12070

DOI:

10.17188/1188549


Tags: Copper arsenide (1/1)

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
0.052 eV

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

Energy Above Hull / Atom
0.052 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
7.12 g/cm3

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

Decomposes To
As + Cu
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
LiTaO3 (mp-3666) <1 1 1> <1 0 1> 0.007 255.6
Si (mp-149) <1 1 1> <0 0 1> 0.010 52.0
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.010 250.3
NaCl (mp-22862) <1 1 1> <0 0 1> 0.011 169.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.012 91.0
Cu (mp-30) <1 1 1> <0 0 1> 0.013 91.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.013 52.0
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.014 154.1
InP (mp-20351) <1 1 1> <0 0 1> 0.015 247.1
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.022 231.1
Au (mp-81) <1 1 1> <0 0 1> 0.028 91.0
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.037 143.0
Ag (mp-124) <1 1 0> <0 0 1> 0.046 195.1
Te2W (mp-22693) <0 0 1> <1 0 0> 0.049 154.1
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.053 91.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.053 156.0
GaP (mp-2490) <1 1 1> <0 0 1> 0.055 52.0
C (mp-48) <1 1 0> <1 0 0> 0.059 231.1
BN (mp-984) <1 1 1> <0 0 1> 0.060 169.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.060 156.0
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.061 154.1
Al (mp-134) <1 0 0> <1 0 0> 0.064 211.8
SiC (mp-11714) <1 1 0> <1 1 1> 0.065 107.4
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.065 346.6
Mg (mp-153) <1 0 1> <1 0 1> 0.066 209.1
PbS (mp-21276) <1 1 1> <0 0 1> 0.067 247.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.071 211.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.075 52.0
CsI (mp-614603) <1 1 0> <0 0 1> 0.077 260.1
SrTiO3 (mp-4651) <1 1 1> <0 0 1> 0.079 208.1
Ag (mp-124) <1 1 1> <0 0 1> 0.085 91.0
Au (mp-81) <1 1 0> <0 0 1> 0.086 195.1
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.087 117.0
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.090 308.1
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.092 100.1
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.092 173.3
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.097 208.1
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.104 52.0
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.106 322.2
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.107 322.2
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.107 104.0
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.110 169.1
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.113 211.8
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.120 208.1
LaF3 (mp-905) <1 0 1> <0 0 1> 0.121 208.1
GaSe (mp-1943) <1 0 1> <1 0 1> 0.123 69.7
ZrO2 (mp-2858) <0 1 1> <1 0 1> 0.128 278.8
CdS (mp-672) <1 0 1> <1 0 0> 0.132 231.1
PbS (mp-21276) <1 0 0> <0 0 1> 0.133 325.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.135 65.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
139 100 67 0 0 0
100 139 67 0 0 0
67 67 174 0 0 0
0 0 0 24 0 0
0 0 0 0 24 0
0 0 0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
15.6 -10.3 -2 0 0 0
-10.3 15.6 -2 0 0 0
-2 -2 7.3 0 0 0
0 0 0 41.3 0 0
0 0 0 0 41.3 0
0 0 0 0 0 51.7
Shear Modulus GV
28 GPa
Bulk Modulus KV
102 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
102 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
102 GPa
Elastic Anisotropy
0.75
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Cu_pv As
Final Energy/Atom
-4.3265 eV
Corrected Energy
-17.3060 eV
-17.3060 eV = -17.3060 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 610308

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)