material

Ba(CuAs)2

ID:

mp-9247

DOI:

10.17188/1313089

Warnings: [?]
  1. Large change in c lattice parameter during relaxation.

Tags: Barium copper arsenide (1/2/2)

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
-0.508 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
6.56 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
I4/mmm [139]
Hall
-I 4 2
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]
Ge (mp-32) <1 0 0> <0 0 1> 0.000 165.9
C (mp-66) <1 0 0> <0 0 1> 0.001 165.9
GaAs (mp-2534) <1 0 0> <0 0 1> 0.006 165.9
Al (mp-134) <1 0 0> <0 0 1> 0.010 147.5
Al (mp-134) <1 1 0> <1 0 1> 0.015 208.8
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.019 165.9
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.023 195.4
C (mp-48) <1 1 1> <0 0 1> 0.023 202.8
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.024 276.5
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.029 156.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.034 147.5
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.043 208.8
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.049 350.3
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.057 313.4
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.069 221.2
Ag (mp-124) <1 1 1> <0 0 1> 0.069 331.8
LiF (mp-1138) <1 1 1> <1 0 0> 0.073 341.9
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.074 73.7
GaN (mp-804) <1 0 0> <0 0 1> 0.079 184.4
Ni (mp-23) <1 1 0> <0 0 1> 0.080 258.1
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.085 147.5
Fe3O4 (mp-19306) <1 1 0> <1 0 1> 0.086 104.4
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.088 208.8
ZnO (mp-2133) <1 1 0> <1 0 0> 0.089 244.2
Si (mp-149) <1 0 0> <0 0 1> 0.091 147.5
KCl (mp-23193) <1 0 0> <0 0 1> 0.092 165.9
Al (mp-134) <1 1 1> <1 0 0> 0.096 341.9
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.103 350.3
AlN (mp-661) <1 1 1> <0 0 1> 0.103 313.4
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.105 313.4
ZnO (mp-2133) <0 0 1> <1 0 0> 0.105 195.4
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.114 341.9
C (mp-48) <1 0 0> <1 1 1> 0.116 286.0
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.116 239.7
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.122 331.8
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.123 341.9
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.124 276.5
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.126 221.2
PbS (mp-21276) <1 1 0> <1 1 0> 0.126 207.2
Mg (mp-153) <1 0 0> <0 0 1> 0.127 184.4
LiF (mp-1138) <1 1 0> <1 0 1> 0.127 208.8
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.130 350.3
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.137 71.5
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.140 92.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.140 18.4
LiF (mp-1138) <1 0 0> <0 0 1> 0.145 147.5
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.147 341.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.149 73.7
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.149 208.8
MgO (mp-1265) <1 1 0> <1 0 1> 0.156 52.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
122 22 49 -0 0 0
22 122 49 -0 0 0
49 49 56 0 0 0
-0 -0 0 38 0 0
0 0 0 0 38 -0
0 0 0 0 -0 25
Compliance Tensor Sij (10-12Pa-1)
13.5 3.5 -14.7 0 0 0
3.5 13.5 -14.7 0 0 0
-14.7 -14.7 43.3 0 0 0
0 0 0 26.2 0 0
0 0 0 0 26.2 0
0 0 0 0 0 40.1
Shear Modulus GV
32 GPa
Bulk Modulus KV
60 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
55 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
57 GPa
Elastic Anisotropy
2.22
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: Cu_pv As Ba_sv
Final Energy/Atom
-4.3958 eV
Corrected Energy
-21.9792 eV
-21.9792 eV = -21.9792 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 609850

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)