material

Ba(CoAs)2

ID:

mp-20563

DOI:

10.17188/1195711


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

Material Details

Final Magnetic Moment
-0.997 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
-0.611 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
6.68 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

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]
C (mp-66) <1 0 0> <0 0 1> 0.004 63.7
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.005 143.4
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.006 71.4
InSb (mp-20012) <1 0 0> <1 0 1> 0.006 264.6
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.007 50.5
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.010 270.8
CdTe (mp-406) <1 0 0> <1 0 1> 0.010 264.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.015 15.9
PbS (mp-21276) <1 0 0> <0 0 1> 0.015 143.4
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.017 63.7
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.031 63.7
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.034 73.1
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.036 79.6
ZnO (mp-2133) <1 0 1> <1 0 1> 0.038 158.8
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.038 214.1
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.042 207.1
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.044 63.7
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.044 159.3
InP (mp-20351) <1 0 0> <0 0 1> 0.047 143.4
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.050 366.3
Mg (mp-153) <1 0 1> <1 0 0> 0.057 151.4
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.059 317.5
MgO (mp-1265) <1 0 0> <0 0 1> 0.059 143.4
ZnO (mp-2133) <1 1 1> <1 1 1> 0.066 219.4
Te2W (mp-22693) <0 1 0> <1 1 0> 0.066 214.1
SiC (mp-8062) <1 1 0> <0 0 1> 0.068 350.4
Au (mp-81) <1 1 0> <0 0 1> 0.082 270.8
GaN (mp-804) <1 1 0> <1 1 1> 0.092 146.3
Ag (mp-124) <1 1 0> <0 0 1> 0.095 270.8
ZnO (mp-2133) <1 0 0> <0 0 1> 0.095 175.2
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.103 159.3
CdS (mp-672) <1 1 1> <0 0 1> 0.104 207.1
AlN (mp-661) <1 0 0> <1 0 0> 0.109 201.9
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.115 264.6
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.122 143.4
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.122 223.0
Cu (mp-30) <1 1 0> <1 0 1> 0.123 317.5
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.128 158.8
SiC (mp-11714) <1 0 0> <1 0 1> 0.132 158.8
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.134 238.9
GaN (mp-804) <1 0 1> <1 0 0> 0.137 151.4
NaCl (mp-22862) <1 0 0> <0 0 1> 0.138 31.9
GaN (mp-804) <0 0 1> <1 1 0> 0.138 71.4
ZrO2 (mp-2858) <1 1 -1> <1 0 1> 0.150 317.5
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.158 211.7
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.183 318.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.194 15.9
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 0.200 211.7
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.208 31.9
Cu (mp-30) <1 1 1> <1 1 1> 0.208 292.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
133 20 56 -0 0 0
20 133 56 -0 0 0
56 56 94 0 0 0
-0 -0 0 39 0 0
0 0 0 0 39 -0
0 0 0 0 -0 35
Compliance Tensor Sij (10-12Pa-1)
10.3 1.4 -7 0 0 0
1.4 10.3 -7 0 0 0
-7 -7 19.1 0 0 0
0 0 0 25.6 0 0
0 0 0 0 25.6 0
0 0 0 0 0 28.6
Shear Modulus GV
38 GPa
Bulk Modulus KV
69 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
69 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
69 GPa
Elastic Anisotropy
0.64
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: Co As Ba_sv
Final Energy/Atom
-5.7039 eV
Corrected Energy
-28.5195 eV
-28.5195 eV = -28.5195 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 609848

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)