material

CoAs

ID:

mp-15679

DOI:

10.17188/1191314

Warnings: [?]
  1. Large change in c lattice parameter during relaxation.

Tags: Cobalt arsenide (1/1) Cobalt arsenide (1/1) - HT

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
Non-magnetic
Formation Energy / Atom
-0.264 eV

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

Energy Above Hull / Atom
0.031 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
8.04 g/cm3

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

Decomposes To
CoAs
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
mmm
Crystal System
hexagonal

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]
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.001 11.0
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.001 76.9
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.002 107.6
BN (mp-984) <1 0 0> <1 1 0> 0.006 155.3
BN (mp-984) <1 0 1> <1 0 0> 0.007 161.4
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 0> 0.010 161.4
InAs (mp-20305) <1 1 0> <1 0 0> 0.017 53.8
Mg (mp-153) <1 0 1> <0 0 1> 0.024 208.6
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.026 53.8
Ag (mp-124) <1 1 1> <0 0 1> 0.030 208.6
Si (mp-149) <1 1 1> <0 0 1> 0.037 208.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.038 32.9
GaP (mp-2490) <1 1 1> <0 0 1> 0.040 208.6
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.042 208.6
Mg (mp-153) <1 0 0> <1 0 1> 0.044 84.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.044 32.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.047 230.6
C (mp-66) <1 1 0> <1 0 0> 0.049 17.9
InSb (mp-20012) <1 1 1> <0 0 1> 0.057 76.9
SiC (mp-8062) <1 1 0> <1 0 0> 0.059 53.8
SiC (mp-8062) <1 1 1> <0 0 1> 0.061 32.9
SiC (mp-7631) <1 1 0> <1 0 0> 0.062 161.4
SiC (mp-7631) <1 0 0> <1 1 0> 0.065 93.2
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.071 168.2
CdTe (mp-406) <1 1 1> <0 0 1> 0.076 76.9
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.081 143.4
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.083 76.9
SiC (mp-11714) <1 0 0> <1 0 1> 0.083 63.1
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.091 208.6
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.093 274.5
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.099 93.2
Au (mp-81) <1 1 1> <0 0 1> 0.104 208.6
GaN (mp-804) <1 0 0> <1 0 1> 0.119 84.1
GaSe (mp-1943) <1 0 0> <1 0 0> 0.128 269.0
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.140 186.3
LiF (mp-1138) <1 1 0> <1 0 0> 0.149 71.7
PbSe (mp-2201) <1 0 0> <1 1 0> 0.150 155.3
TePb (mp-19717) <1 1 0> <0 0 1> 0.150 307.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.153 208.6
C (mp-48) <0 0 1> <0 0 1> 0.154 98.8
GaSb (mp-1156) <1 0 0> <1 1 0> 0.163 155.3
LiF (mp-1138) <1 1 1> <1 0 0> 0.171 143.4
ZnO (mp-2133) <1 1 1> <1 0 0> 0.172 125.5
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.172 175.7
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.174 230.6
CdSe (mp-2691) <1 1 0> <1 0 0> 0.176 53.8
GaP (mp-2490) <1 1 0> <0 0 1> 0.177 296.4
CdSe (mp-2691) <1 0 0> <1 1 0> 0.181 155.3
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.185 161.4
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.189 217.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
242 137 106 0 0 0
137 242 106 0 0 0
106 106 292 0 0 0
0 0 0 96 0 0
0 0 0 0 96 0
0 0 0 0 0 53
Compliance Tensor Sij (10-12Pa-1)
6.4 -3.1 -1.2 0 0 0
-3.1 6.4 -1.2 0 0 0
-1.2 -1.2 4.3 0 0 0
0 0 0 10.4 0 0
0 0 0 0 10.4 0
0 0 0 0 0 19
Shear Modulus GV
77 GPa
Bulk Modulus KV
164 GPa
Shear Modulus GR
71 GPa
Bulk Modulus KR
163 GPa
Shear Modulus GVRH
74 GPa
Bulk Modulus KVRH
164 GPa
Elastic Anisotropy
0.42
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Co As
Final Energy/Atom
-6.1484 eV
Corrected Energy
-49.1871 eV
-49.1871 eV = -49.1871 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43888
  • 610048

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)