material

CoAs
ID:

mp-583
DOI:

10.17188/1277026

Tags: Modderite High pressure experimental phase Cobalt(III) arsenide Cobalt arsenide (1/1)

Material Details

Final Magnetic Moment
-0.071 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.296 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
8.28 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.013 92.9
C (mp-48) <1 0 1> <0 0 1> 0.014 239.7
SrTiO3 (mp-4651) <1 0 0> <0 1 1> 0.027 218.8
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.036 154.8
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.042 184.9
WS2 (mp-224) <1 0 1> <1 1 0> 0.044 184.9
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.050 92.9
Ga2O3 (mp-886) <0 1 0> <0 1 0> 0.060 141.4
MgAl2O4 (mp-3536) <1 0 0> <0 1 0> 0.068 202.1
InAs (mp-20305) <1 0 0> <0 1 0> 0.069 303.1
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.073 129.1
SiO2 (mp-6930) <1 1 0> <1 1 1> 0.077 289.2
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.080 278.7
LiF (mp-1138) <1 0 0> <0 1 0> 0.080 101.0
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.083 303.1
Mg (mp-153) <0 0 1> <0 1 1> 0.084 218.8
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.086 92.9
MgAl2O4 (mp-3536) <1 1 0> <0 1 0> 0.088 282.9
MgO (mp-1265) <1 1 1> <0 1 1> 0.090 218.8
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.096 154.8
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.097 36.0
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.097 154.8
NdGaO3 (mp-3196) <1 1 1> <0 1 1> 0.099 136.8
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.108 161.7
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.108 184.4
Ni (mp-23) <1 0 0> <0 0 1> 0.109 36.9
MoS2 (mp-1434) <0 0 1> <0 1 1> 0.124 218.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.124 110.6
WS2 (mp-224) <0 0 1> <0 1 1> 0.125 218.8
CsI (mp-614603) <1 0 0> <0 0 1> 0.126 184.4
KCl (mp-23193) <1 1 0> <1 1 1> 0.127 289.2
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.128 180.2
Te2W (mp-22693) <0 0 1> <0 1 1> 0.135 109.4
CaF2 (mp-2741) <1 0 0> <0 1 1> 0.139 246.2
TiO2 (mp-390) <1 1 1> <1 0 1> 0.141 108.1
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.145 161.7
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.146 92.9
Ge (mp-32) <1 0 0> <0 1 0> 0.147 101.0
TiO2 (mp-390) <0 0 1> <0 0 1> 0.151 202.8
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.156 278.7
MoSe2 (mp-1634) <1 1 1> <0 1 0> 0.169 181.9
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.170 303.1
TeO2 (mp-2125) <1 0 0> <0 1 0> 0.175 141.4
GdScO3 (mp-5690) <1 1 0> <0 1 1> 0.182 191.5
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.183 239.7
Fe2O3 (mp-24972) <1 0 1> <0 1 0> 0.183 303.1
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.184 258.8
C (mp-48) <1 0 0> <0 1 1> 0.188 136.8
SiC (mp-11714) <1 1 1> <1 0 1> 0.190 108.1
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.194 55.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
261 110 137 0 0 0
110 227 101 0 0 0
137 101 240 0 0 0
0 0 0 83 0 0
0 0 0 0 103 0
0 0 0 0 0 100
Compliance Tensor Sij (10-12Pa-1)
6 -1.7 -2.7 0 0 0
-1.7 5.9 -1.5 0 0 0
-2.7 -1.5 6.3 0 0 0
0 0 0 12 0 0
0 0 0 0 9.8 0
0 0 0 0 0 10
Shear Modulus GV
83 GPa
Bulk Modulus KV
158 GPa
Shear Modulus GR
78 GPa
Bulk Modulus KR
156 GPa
Shear Modulus GVRH
80 GPa
Bulk Modulus KVRH
157 GPa
Elastic Anisotropy
0.28
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AsRh (mp-22079) 0.1342 0.003 2
SbRh (mp-20619) 0.1228 0.000 2
FeAs (mp-427) 0.1732 0.000 2
NiGe (mp-1099) 0.1731 0.000 2
MnAs (mp-612701) 0.1895 0.002 2
Si (mp-8629) 0.6756 0.290 1
Si (mp-92) 0.7488 0.290 1
Sr (mp-10617) 0.7470 0.262 1
Sn (mp-84) 0.7466 0.040 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Co As
Final Energy/Atom
-6.1799 eV
Corrected Energy
-49.4390 eV
-49.4390 eV = -49.4390 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 610033
  • 603795
  • 610038
  • 15065
  • 48028
  • 48027
  • 48026
  • 48030
  • 48029
Submitted by
User remarks:
  • High pressure experimental phase
  • Cobalt arsenide (1/1)

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)