material

CaCuAs

ID:

mp-4120

DOI:

10.17188/1207867


Tags: Calcium copper(I) arsenide

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
-0.815 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
4.89 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
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]
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.002 15.2
InAs (mp-20305) <1 1 1> <0 0 1> 0.002 198.2
CsI (mp-614603) <1 1 1> <0 0 1> 0.004 106.7
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.006 198.2
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.009 179.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.012 182.9
CdS (mp-672) <0 0 1> <0 0 1> 0.018 15.2
WS2 (mp-224) <1 0 1> <1 1 0> 0.019 231.4
CdS (mp-672) <1 0 1> <0 0 1> 0.019 228.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.020 45.7
Te2W (mp-22693) <0 0 1> <1 1 0> 0.022 289.2
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.025 198.2
CdS (mp-672) <1 1 1> <0 0 1> 0.027 259.1
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.028 231.4
AlN (mp-661) <1 1 1> <0 0 1> 0.030 228.6
Te2W (mp-22693) <1 1 1> <0 0 1> 0.034 228.6
Te2W (mp-22693) <0 1 1> <1 0 1> 0.036 293.7
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.037 167.0
Au (mp-81) <1 0 0> <0 0 1> 0.039 121.9
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.039 228.6
Mg (mp-153) <0 0 1> <0 0 1> 0.039 61.0
InP (mp-20351) <1 1 1> <0 0 1> 0.041 61.0
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.045 231.4
SiC (mp-11714) <1 0 1> <0 0 1> 0.048 228.6
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.048 33.4
WSe2 (mp-1821) <1 0 0> <1 1 1> 0.049 299.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.051 198.2
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.056 133.6
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.058 106.7
Ag (mp-124) <1 0 0> <0 0 1> 0.063 121.9
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.072 231.4
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.074 289.2
Au (mp-81) <1 1 0> <1 0 1> 0.080 73.4
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.082 289.2
Ag (mp-124) <1 1 0> <1 0 1> 0.083 73.4
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.089 167.0
CdSe (mp-2691) <1 1 1> <0 0 1> 0.095 198.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.095 61.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.096 61.0
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.103 233.8
GaN (mp-804) <1 1 0> <1 0 0> 0.117 267.2
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.119 110.1
Al (mp-134) <1 0 0> <1 1 0> 0.119 289.2
GaSb (mp-1156) <1 1 1> <0 0 1> 0.129 198.2
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.132 289.6
Mg (mp-153) <1 1 0> <0 0 1> 0.149 228.6
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.151 320.1
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.164 228.6
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.169 61.0
BN (mp-984) <1 1 0> <1 1 1> 0.172 239.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
158 46 27 0 0 0
46 158 27 0 0 0
27 27 83 0 0 0
0 0 0 34 0 0
0 0 0 0 34 0
0 0 0 0 0 56
Compliance Tensor Sij (10-12Pa-1)
7.1 -1.7 -1.7 0 0 0
-1.7 7.1 -1.7 0 0 0
-1.7 -1.7 13.1 0 0 0
0 0 0 29.3 0 0
0 0 0 0 29.3 0
0 0 0 0 0 17.7
Shear Modulus GV
45 GPa
Bulk Modulus KV
67 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
59 GPa
Shear Modulus GVRH
43 GPa
Bulk Modulus KVRH
63 GPa
Elastic Anisotropy
0.51
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Cu_pv As
Final Energy/Atom
-4.4005 eV
Corrected Energy
-26.4029 eV
-26.4029 eV = -26.4029 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 659435
  • 49741

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)