material

Cu2As

ID:

mp-7474

DOI:

10.17188/1288477


Tags: Copper arsenide (2/1)

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
0.020 eV

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

Energy Above Hull / Atom
0.020 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
7.82 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material
  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.000 129.9
PbS (mp-21276) <1 0 0> <0 0 1> 0.001 72.2
NaCl (mp-22862) <1 0 0> <0 0 1> 0.003 129.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.006 14.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.008 72.2
C (mp-66) <1 0 0> <0 0 1> 0.009 115.5
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.009 293.7
Al (mp-134) <1 0 0> <0 0 1> 0.010 129.9
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.014 259.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.015 101.0
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.016 159.8
GaSe (mp-1943) <1 0 0> <1 0 0> 0.017 67.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.028 158.8
KP(HO2)2 (mp-23959) <0 1 1> <1 0 1> 0.031 107.2
BN (mp-984) <0 0 1> <0 0 1> 0.032 115.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.032 158.8
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.035 231.0
SiC (mp-8062) <1 1 1> <0 0 1> 0.037 231.0
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.039 72.2
GaN (mp-804) <1 1 0> <1 1 1> 0.048 175.3
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.048 271.1
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.049 115.5
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.052 259.8
PbS (mp-21276) <1 1 0> <1 0 0> 0.058 203.3
Te2W (mp-22693) <0 1 1> <1 1 1> 0.060 175.3
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.066 225.9
BN (mp-984) <1 0 1> <1 0 0> 0.066 180.7
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.073 129.9
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.080 158.1
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.085 338.9
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.085 175.3
BN (mp-984) <1 0 0> <0 0 1> 0.092 57.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.094 129.9
MgO (mp-1265) <1 1 0> <1 1 0> 0.097 127.8
Mg (mp-153) <1 1 1> <0 0 1> 0.098 245.4
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.100 159.8
TePb (mp-19717) <1 1 0> <1 0 1> 0.103 241.3
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.107 287.6
ZrO2 (mp-2858) <1 1 1> <1 1 0> 0.107 255.6
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.108 216.5
TiO2 (mp-390) <1 0 1> <1 0 1> 0.110 80.4
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.111 107.2
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.115 129.9
InP (mp-20351) <1 1 0> <1 0 0> 0.116 203.3
Te2W (mp-22693) <0 0 1> <1 0 1> 0.116 134.1
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.117 115.5
GaN (mp-804) <1 0 1> <1 0 0> 0.119 135.6
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.119 90.4
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.120 231.0
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.120 231.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
143 78 87 0 0 0
78 143 87 0 0 0
87 87 192 0 0 0
0 0 0 16 0 0
0 0 0 0 16 0
0 0 0 0 0 27
Compliance Tensor Sij (10-12Pa-1)
11.3 -4.3 -3.2 0 0 0
-4.3 11.3 -3.2 0 0 0
-3.2 -3.2 8.1 0 0 0
0 0 0 61.4 0 0
0 0 0 0 61.4 0
0 0 0 0 0 36.6
Shear Modulus GV
27 GPa
Bulk Modulus KV
109 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
106 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
108 GPa
Elastic Anisotropy
0.82
Poisson's Ratio
0.39

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Cu_pv As
Final Energy/Atom
-4.2655 eV
Corrected Energy
-25.5931 eV
-25.5931 eV = -25.5931 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 15142

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)