material

CuAs2

ID:

mp-21859

DOI:

10.17188/1197203


Tags: Copper arsenide (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
0.081 eV

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

Energy Above Hull / Atom
0.081 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
6.43 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
Pnnm [58]
Hall
-P 2 2n
Point Group
mmm
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]
CdTe (mp-406) <1 1 1> <1 0 0> 0.007 228.3
MgAl2O4 (mp-3536) <1 0 0> <0 1 1> 0.010 266.9
InSb (mp-20012) <1 1 1> <1 0 0> 0.010 228.3
Ge (mp-32) <1 0 0> <0 1 1> 0.020 266.9
Al (mp-134) <1 0 0> <1 1 0> 0.022 147.7
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.024 256.8
LiF (mp-1138) <1 1 0> <1 1 1> 0.031 164.6
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.043 218.1
GaAs (mp-2534) <1 0 0> <0 1 1> 0.051 266.9
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.059 147.7
Te2W (mp-22693) <1 0 0> <0 0 1> 0.059 290.8
C (mp-66) <1 0 0> <1 0 1> 0.060 101.5
KCl (mp-23193) <1 0 0> <1 0 1> 0.062 203.0
Si (mp-149) <1 1 1> <0 1 1> 0.065 207.6
CeO2 (mp-20194) <1 1 1> <0 1 1> 0.066 207.6
TiO2 (mp-390) <1 1 1> <0 1 1> 0.066 326.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.070 127.2
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 0.074 288.1
WSe2 (mp-1821) <1 0 1> <0 1 0> 0.077 304.7
ZnSe (mp-1190) <1 0 0> <0 1 1> 0.080 266.9
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.083 228.3
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.084 169.2
WS2 (mp-224) <1 0 0> <1 0 1> 0.091 135.3
ZnO (mp-2133) <0 0 1> <0 1 1> 0.092 177.9
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.095 304.7
CdS (mp-672) <1 1 0> <1 1 1> 0.097 246.9
ZnO (mp-2133) <1 0 1> <0 1 0> 0.098 140.6
Te2W (mp-22693) <0 1 0> <0 1 1> 0.104 266.9
WS2 (mp-224) <1 1 1> <0 1 0> 0.105 234.4
CdWO4 (mp-19387) <1 1 0> <1 0 1> 0.108 203.0
PbS (mp-21276) <1 1 0> <1 1 1> 0.108 205.8
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.109 93.7
Fe3O4 (mp-19306) <1 0 0> <1 1 0> 0.114 73.9
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.115 236.2
MgO (mp-1265) <1 1 0> <0 0 1> 0.117 181.7
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.124 254.4
NdGaO3 (mp-3196) <1 0 1> <0 1 1> 0.125 266.9
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.126 221.6
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.134 164.6
SiC (mp-11714) <1 0 0> <0 0 1> 0.135 127.2
SiC (mp-7631) <1 0 1> <0 0 1> 0.135 145.4
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.135 164.6
Mg (mp-153) <0 0 1> <0 0 1> 0.137 181.7
BN (mp-984) <1 1 1> <1 1 1> 0.140 205.8
GaN (mp-804) <1 1 0> <0 0 1> 0.140 236.2
Bi2Te3 (mp-34202) <0 0 1> <0 1 1> 0.143 118.6
GaP (mp-2490) <1 1 1> <0 1 1> 0.144 207.6
C (mp-66) <1 1 1> <1 1 1> 0.152 288.1
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.154 288.1
LiF (mp-1138) <1 0 0> <1 1 0> 0.154 147.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
109 82 79 0 0 0
82 151 37 0 0 0
79 37 130 0 0 0
0 0 0 14 0 0
0 0 0 0 30 0
0 0 0 0 0 23
Compliance Tensor Sij (10-12Pa-1)
27.8 -11.8 -13.5 0 0 0
-11.8 12.1 3.7 0 0 0
-13.5 3.7 14.8 0 0 0
0 0 0 72.2 0 0
0 0 0 0 33.6 0
0 0 0 0 0 43.6
Shear Modulus GV
26 GPa
Bulk Modulus KV
87 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
87 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
87 GPa
Elastic Anisotropy
1.58
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: Cu_pv As
Final Energy/Atom
-4.3905 eV
Corrected Energy
-26.3430 eV
-26.3430 eV = -26.3430 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 610303

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)