material

CoAs2

ID:

mp-2715

DOI:

10.17188/1201370


Tags: Clinosafflorite Cobalt arsenide (1/2)

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
-0.320 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
7.36 g/cm3

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

Decomposes To
Stable
Band Gap
0.174 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

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]
SiC (mp-11714) <1 1 0> <1 1 1> 0.021 270.6
LiAlO2 (mp-3427) <1 1 0> <1 0 -1> 0.032 186.2
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.041 279.9
MgF2 (mp-1249) <1 0 1> <0 1 1> 0.050 237.0
Au (mp-81) <1 0 0> <0 0 1> 0.054 35.0
Ag (mp-124) <1 1 1> <1 0 1> 0.057 59.6
SiC (mp-7631) <1 0 1> <1 0 -1> 0.058 335.2
CdTe (mp-406) <1 0 0> <0 0 1> 0.062 174.9
TiO2 (mp-390) <1 1 1> <1 1 1> 0.063 270.6
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.064 119.2
BaF2 (mp-1029) <1 1 0> <1 0 -1> 0.069 111.7
InSb (mp-20012) <1 0 0> <0 0 1> 0.076 174.9
Te2W (mp-22693) <1 0 0> <1 1 -1> 0.076 98.2
NdGaO3 (mp-3196) <1 1 0> <1 1 -1> 0.080 245.5
CdS (mp-672) <0 0 1> <0 0 1> 0.095 244.9
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.096 174.9
C (mp-66) <1 0 0> <1 1 1> 0.096 203.0
Au (mp-81) <1 1 0> <1 0 -1> 0.098 74.5
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.115 174.9
Ag (mp-124) <1 0 0> <0 0 1> 0.116 35.0
ZrO2 (mp-2858) <1 1 1> <0 1 0> 0.120 255.9
Au (mp-81) <1 1 1> <1 0 1> 0.125 59.6
WSe2 (mp-1821) <1 0 0> <1 1 1> 0.132 203.0
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 0.133 351.9
C (mp-66) <1 1 1> <1 0 1> 0.135 178.8
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.156 178.8
WS2 (mp-224) <1 0 0> <0 1 0> 0.157 319.9
Ga2O3 (mp-886) <0 1 0> <0 1 0> 0.159 287.9
Te2W (mp-22693) <0 0 1> <1 0 -1> 0.160 111.7
Ag (mp-124) <1 1 0> <1 0 -1> 0.166 74.5
Cu (mp-30) <1 1 1> <1 0 1> 0.168 178.8
WSe2 (mp-1821) <1 0 1> <0 1 0> 0.173 255.9
GaSe (mp-1943) <0 0 1> <1 0 1> 0.174 178.8
LiAlO2 (mp-3427) <1 0 0> <1 1 -1> 0.180 98.2
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.184 159.9
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.187 223.9
TePb (mp-19717) <1 0 0> <0 0 1> 0.189 174.9
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.190 203.0
InP (mp-20351) <1 1 0> <1 0 -1> 0.190 149.0
C (mp-66) <1 1 0> <1 0 1> 0.194 178.8
BaF2 (mp-1029) <1 0 0> <1 1 -1> 0.194 196.4
BN (mp-984) <1 0 1> <0 1 0> 0.201 159.9
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.202 139.9
C (mp-48) <1 1 0> <1 0 -1> 0.207 298.0
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.208 238.2
ZnO (mp-2133) <1 1 1> <1 0 -1> 0.220 223.5
SiC (mp-11714) <1 1 1> <1 1 1> 0.222 270.6
InP (mp-20351) <1 0 0> <0 0 1> 0.227 35.0
Ga2O3 (mp-886) <1 1 0> <1 0 1> 0.228 298.1
GaTe (mp-542812) <1 0 1> <1 0 -1> 0.228 298.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
249 54 72 0 40 0
54 316 60 0 10 0
72 60 264 0 -16 0
0 0 0 107 0 28
40 10 -16 0 72 0
0 0 0 28 0 82
Compliance Tensor Sij (10-12Pa-1)
5.1 -0.5 -1.5 0 -3.1 0
-0.5 3.4 -0.7 0 -0.4 0
-1.5 -0.7 4.5 0 1.9 0
0 0 0 10.2 0 -3.4
-3.1 -0.4 1.9 0 16.2 0
0 0 0 -3.4 0 13.3
Shear Modulus GV
95 GPa
Bulk Modulus KV
133 GPa
Shear Modulus GR
83 GPa
Bulk Modulus KR
130 GPa
Shear Modulus GVRH
89 GPa
Bulk Modulus KVRH
132 GPa
Elastic Anisotropy
0.77
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
54
U Values
--
Pseudopotentials
VASP PAW: Co As
Final Energy/Atom
-5.7955 eV
Corrected Energy
-69.5462 eV
-69.5462 eV = -69.5462 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 610026
  • 30242
  • 174220
  • 42613
  • 610039

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)