material

Ba(Cu3As)2

ID:

mp-505215

DOI:

10.17188/1262380


Tags: Barium copper arsenide (1/6/2)

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
-0.268 eV

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

Energy Above Hull / Atom
0.014 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
7.18 g/cm3

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

Decomposes To
Ba(CuAs)2 + 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/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
InP (mp-20351) <1 0 0> <0 0 1> 0.001 35.4
Ni (mp-23) <1 0 0> <0 0 1> 0.004 159.5
Mg (mp-153) <1 0 1> <1 1 0> 0.005 207.6
CdS (mp-672) <0 0 1> <1 0 1> 0.005 122.3
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.011 88.6
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.011 155.7
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.014 122.3
CdS (mp-672) <1 0 1> <0 0 1> 0.014 194.9
InSb (mp-20012) <1 0 0> <0 0 1> 0.018 88.6
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.022 155.7
CdTe (mp-406) <1 0 0> <0 0 1> 0.025 88.6
GdScO3 (mp-5690) <1 1 1> <1 0 1> 0.025 285.3
GaN (mp-804) <1 0 0> <1 0 1> 0.026 203.8
BN (mp-984) <0 0 1> <1 0 0> 0.027 110.1
MoS2 (mp-1434) <1 0 1> <1 1 1> 0.027 274.2
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.027 265.8
AlN (mp-661) <1 1 1> <1 0 1> 0.030 285.3
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.034 230.4
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.039 54.8
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.040 330.3
PbSe (mp-2201) <1 0 0> <1 1 0> 0.044 155.7
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.045 159.5
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.046 326.0
Te2W (mp-22693) <0 1 1> <1 0 0> 0.048 293.6
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.050 336.7
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.051 163.0
GaSb (mp-1156) <1 0 0> <1 1 0> 0.052 155.7
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.053 70.9
LaAlO3 (mp-2920) <0 0 1> <1 0 1> 0.054 326.0
AlN (mp-661) <1 0 0> <1 1 1> 0.054 109.7
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.055 330.3
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.056 183.5
CdSe (mp-2691) <1 0 0> <1 1 0> 0.061 155.7
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.064 230.4
CdWO4 (mp-19387) <1 0 1> <1 1 1> 0.064 219.4
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.069 230.4
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.073 212.6
SiC (mp-11714) <1 1 1> <1 0 1> 0.077 163.0
GaN (mp-804) <1 0 1> <1 1 0> 0.077 207.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.079 194.9
Ag (mp-124) <1 1 0> <1 0 0> 0.082 73.4
Au (mp-81) <1 1 0> <1 0 0> 0.083 73.4
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.091 301.2
C (mp-48) <1 0 0> <0 0 1> 0.094 194.9
LiGaO2 (mp-5854) <1 1 0> <1 0 1> 0.095 285.3
NaCl (mp-22862) <1 0 0> <0 0 1> 0.095 159.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.095 141.8
PbSe (mp-2201) <1 1 0> <1 0 0> 0.100 110.1
Ni (mp-23) <1 1 0> <1 1 0> 0.101 51.9
SiC (mp-8062) <1 0 0> <1 1 0> 0.108 155.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
133 11 56 0 0 0
11 133 56 0 0 0
56 56 88 0 0 0
0 0 0 35 0 0
0 0 0 0 35 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
11 2.8 -8.8 0 0 0
2.8 11 -8.8 0 0 0
-8.8 -8.8 22.5 0 0 0
0 0 0 28.8 0 0
0 0 0 0 28.8 0
0 0 0 0 0 150.3
Shear Modulus GV
31 GPa
Bulk Modulus KV
67 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
67 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
67 GPa
Elastic Anisotropy
3.79
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Ba_sv Cu_pv As
Final Energy/Atom
-4.2493 eV
Corrected Energy
-38.2440 eV
-38.2440 eV = -38.2440 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 79256

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)