material

Ca(CoAs)2

ID:

mp-569298

DOI:

10.17188/1275023


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

Material Details

Final Magnetic Moment
1.311 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.608 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
6.16 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]
MgO (mp-1265) <1 0 0> <0 0 1> 0.001 145.1
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.002 221.7
KP(HO2)2 (mp-23959) <0 0 1> <1 1 1> 0.002 302.9
SiC (mp-11714) <1 1 1> <1 0 0> 0.006 165.2
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.006 145.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.008 177.4
NaCl (mp-22862) <1 0 0> <0 0 1> 0.010 32.3
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.019 64.5
AlN (mp-661) <1 0 0> <1 0 1> 0.023 266.0
PbS (mp-21276) <1 0 0> <0 0 1> 0.025 145.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.025 16.1
CdS (mp-672) <1 0 0> <0 0 1> 0.030 258.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.030 16.1
KP(HO2)2 (mp-23959) <0 1 0> <1 1 1> 0.037 302.9
C (mp-66) <1 0 0> <0 0 1> 0.050 64.5
Ni (mp-23) <1 1 1> <0 0 1> 0.054 338.7
TiO2 (mp-390) <0 0 1> <0 0 1> 0.061 129.0
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.062 123.9
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.065 123.9
Al (mp-134) <1 0 0> <0 0 1> 0.072 16.1
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.080 322.5
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.085 289.1
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.089 175.2
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.090 161.3
C (mp-48) <1 0 1> <1 0 1> 0.092 177.3
CdS (mp-672) <1 1 1> <0 0 1> 0.093 209.6
MgO (mp-1265) <1 1 1> <1 0 0> 0.099 123.9
Cu (mp-30) <1 0 0> <0 0 1> 0.102 64.5
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.108 241.9
SiC (mp-11714) <1 1 0> <1 0 0> 0.112 165.2
KCl (mp-23193) <1 0 0> <0 0 1> 0.113 80.6
AlN (mp-661) <1 0 1> <0 0 1> 0.115 193.5
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.118 58.4
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.121 175.2
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.123 330.4
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.125 64.5
ZrO2 (mp-2858) <0 1 1> <1 0 1> 0.138 310.3
NaCl (mp-22862) <1 1 0> <0 0 1> 0.143 225.8
BN (mp-984) <1 1 0> <0 0 1> 0.149 338.7
CaCO3 (mp-3953) <1 0 0> <1 1 0> 0.152 175.2
BN (mp-984) <1 0 0> <0 0 1> 0.154 96.8
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.167 221.7
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.168 225.8
Au (mp-81) <1 1 0> <0 0 1> 0.171 274.2
WSe2 (mp-1821) <1 1 1> <1 1 0> 0.171 175.2
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.173 32.3
NaCl (mp-22862) <1 1 1> <1 0 0> 0.181 165.2
CdS (mp-672) <1 0 1> <1 0 0> 0.182 289.1
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.184 221.7
MoSe2 (mp-1634) <1 1 0> <1 1 0> 0.190 175.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
170 39 60 0 0 0
39 170 60 0 0 0
60 60 103 0 0 0
0 0 0 50 0 0
0 0 0 0 50 0
0 0 0 0 0 49
Compliance Tensor Sij (10-12Pa-1)
7.4 -0.2 -4.2 0 0 0
-0.2 7.4 -4.2 0 0 0
-4.2 -4.2 14.6 0 0 0
0 0 0 19.9 0 0
0 0 0 0 19.9 0
0 0 0 0 0 20.6
Shear Modulus GV
49 GPa
Bulk Modulus KV
85 GPa
Shear Modulus GR
45 GPa
Bulk Modulus KR
82 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
83 GPa
Elastic Anisotropy
0.45
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Co As
Final Energy/Atom
-5.7151 eV
Corrected Energy
-28.5753 eV
-28.5753 eV = -28.5753 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 609899

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)