material

BaCuAs

ID:

mp-9898

DOI:

10.17188/1316947


Tags: Barium 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
-0.749 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
5.95 g/cm3

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

Decomposes To
Stable
Band Gap
0.029 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
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]
C (mp-66) <1 1 1> <0 0 1> 0.000 66.4
CdS (mp-672) <0 0 1> <0 0 1> 0.000 199.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.000 66.4
Mg (mp-153) <1 0 0> <1 0 0> 0.000 284.2
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.001 162.4
TePb (mp-19717) <1 1 0> <1 0 0> 0.001 121.8
C (mp-66) <1 1 0> <1 0 0> 0.001 162.4
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.001 66.4
InAs (mp-20305) <1 1 0> <1 0 0> 0.002 162.4
SiC (mp-8062) <1 1 0> <1 0 0> 0.002 81.2
SiC (mp-7631) <1 0 0> <1 1 0> 0.003 140.7
ZnO (mp-2133) <1 0 0> <0 0 1> 0.003 348.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.004 66.4
SiC (mp-11714) <1 0 0> <1 1 0> 0.004 281.3
GaN (mp-804) <0 0 1> <0 0 1> 0.004 116.1
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.010 116.1
LiF (mp-1138) <1 1 1> <0 0 1> 0.015 116.1
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.018 350.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.023 199.1
CdSe (mp-2691) <1 1 1> <0 0 1> 0.029 66.4
CdSe (mp-2691) <1 1 0> <1 0 0> 0.034 162.4
TiO2 (mp-390) <0 0 1> <0 0 1> 0.035 116.1
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.036 162.4
BN (mp-984) <1 0 1> <0 0 1> 0.036 182.5
SiC (mp-7631) <1 0 1> <1 0 0> 0.039 284.2
TiO2 (mp-390) <1 0 1> <0 0 1> 0.040 315.2
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.043 281.3
CdS (mp-672) <1 1 1> <1 0 1> 0.043 263.2
GaSb (mp-1156) <1 1 1> <0 0 1> 0.047 66.4
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.048 219.3
LaF3 (mp-905) <0 0 1> <0 0 1> 0.051 315.2
GaSb (mp-1156) <1 1 0> <1 0 0> 0.053 162.4
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.057 307.0
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.061 199.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.065 265.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.065 66.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.066 66.4
BN (mp-984) <0 0 1> <0 0 1> 0.070 16.6
Mg (mp-153) <1 0 1> <1 1 0> 0.070 281.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.073 66.4
GaN (mp-804) <1 0 0> <1 0 0> 0.073 284.2
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.074 265.5
PbSe (mp-2201) <1 1 1> <0 0 1> 0.075 66.4
CdTe (mp-406) <1 0 0> <0 0 1> 0.077 348.4
PbSe (mp-2201) <1 1 0> <1 0 0> 0.083 162.4
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.083 203.0
TePb (mp-19717) <1 0 0> <0 0 1> 0.084 348.4
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.089 315.2
WS2 (mp-224) <0 0 1> <0 0 1> 0.090 116.1
InSb (mp-20012) <1 0 0> <0 0 1> 0.090 348.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
104 27 32 0 0 0
27 104 32 0 0 0
32 32 85 0 0 0
0 0 0 31 0 0
0 0 0 0 31 0
0 0 0 0 0 39
Compliance Tensor Sij (10-12Pa-1)
11.1 -1.8 -3.5 0 0 0
-1.8 11.1 -3.5 0 0 0
-3.5 -3.5 14.4 0 0 0
0 0 0 32.1 0 0
0 0 0 0 32.1 0
0 0 0 0 0 25.8
Shear Modulus GV
34 GPa
Bulk Modulus KV
53 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
53 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
53 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.24

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 Ba_sv
Final Energy/Atom
-4.3104 eV
Corrected Energy
-25.8627 eV
-25.8627 eV = -25.8627 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41705

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)