material

CoAs3
ID:

mp-452
DOI:

10.17188/1208226

Tags: Cobalt arsenide (1/3) Skutterudite

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
-0.299 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
6.66 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
Im3 [204]
Hall
-I 2 2 3
Point Group
m3
Crystal System
cubic

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]
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.000 136.8
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.001 273.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.006 273.6
C (mp-66) <1 1 0> <1 1 0> 0.011 290.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.019 273.6
Mg (mp-153) <1 1 1> <1 0 0> 0.035 273.6
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.060 290.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.072 136.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.075 273.6
Ni (mp-23) <1 1 0> <1 1 0> 0.087 193.5
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.103 290.2
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.111 273.6
Ag (mp-124) <1 1 1> <1 1 1> 0.118 118.5
Ag (mp-124) <1 1 0> <1 1 0> 0.119 96.7
Ag (mp-124) <1 0 0> <1 0 0> 0.124 68.4
Al (mp-134) <1 0 0> <1 0 0> 0.152 273.6
GaN (mp-804) <1 1 1> <1 0 0> 0.158 273.6
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.167 136.8
Si (mp-149) <1 0 0> <1 0 0> 0.216 273.6
Mg (mp-153) <1 0 1> <1 0 0> 0.226 205.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.228 273.6
Au (mp-81) <1 1 1> <1 1 1> 0.240 118.5
Au (mp-81) <1 1 0> <1 1 0> 0.243 96.7
Au (mp-81) <1 0 0> <1 0 0> 0.252 68.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.319 273.6
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.435 273.6
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.449 118.5
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.455 96.7
GaN (mp-804) <1 0 1> <1 0 0> 0.458 205.2
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.470 273.6
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.471 68.4
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.581 290.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.651 273.6
Ge (mp-32) <1 1 0> <1 1 0> 0.663 96.7
Ge (mp-32) <1 0 0> <1 0 0> 0.687 68.4
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.706 290.2
AlN (mp-661) <1 0 1> <1 1 0> 0.733 290.2
Ga2O3 (mp-886) <0 1 0> <1 1 0> 0.767 290.2
GaAs (mp-2534) <1 1 0> <1 1 0> 0.873 96.7
GaAs (mp-2534) <1 0 0> <1 0 0> 0.905 68.4
CdS (mp-672) <1 0 0> <1 1 0> 0.909 290.2
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.913 193.5
InSb (mp-20012) <1 1 0> <1 1 0> 0.975 193.5
ZnSe (mp-1190) <1 1 0> <1 1 0> 1.017 96.7
CdTe (mp-406) <1 1 0> <1 1 0> 1.044 193.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 1.054 68.4
InP (mp-20351) <1 1 0> <1 1 0> 1.113 96.7
GdScO3 (mp-5690) <0 1 0> <1 0 0> 1.130 136.8
ZrO2 (mp-2858) <1 1 0> <1 0 0> 1.151 273.6
InP (mp-20351) <1 0 0> <1 0 0> 1.154 68.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
245 52 52 0 0 0
52 245 52 0 0 0
52 52 245 0 0 0
0 0 0 75 0 0
0 0 0 0 75 0
0 0 0 0 0 75
Compliance Tensor Sij (10-12Pa-1)
4.4 -0.8 -0.8 0 0 0
-0.8 4.4 -0.8 0 0 0
-0.8 -0.8 4.4 0 0 0
0 0 0 13.3 0 0
0 0 0 0 13.3 0
0 0 0 0 0 13.3
Shear Modulus GV
84 GPa
Bulk Modulus KV
117 GPa
Shear Modulus GR
82 GPa
Bulk Modulus KR
117 GPa
Shear Modulus GVRH
83 GPa
Bulk Modulus KVRH
117 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.21

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiSiNiO4 (mp-761324) 0.5222 0.052 4
Li2Co3BiO8 (mp-770594) 0.5043 0.009 4
Li2Co3SnO8 (mp-765424) 0.4857 0.048 4
Li2Cr3SnO8 (mp-770200) 0.5102 0.028 4
Li2Ni3SnO8 (mp-775515) 0.5237 0.040 4
Sb3Rh (mp-2395) 0.0733 0.000 2
Sb3Ir (mp-1239) 0.0607 0.000 2
CoP3 (mp-1944) 0.2664 0.000 2
NiSb2 (mp-19895) 0.2421 0.000 2
CoAs3 (mp-672216) 0.0030 0.000 2
Ge3Rh2Se3 (mp-976401) 0.3004 0.000 3
CoAsSe (mp-505511) 0.3589 0.000 3
SnTePd (mp-567945) 0.3755 0.000 3
Ge3Ir2Se3 (mp-975924) 0.3516 0.000 3
Co2(GeS)3 (mp-2956) 0.2934 0.000 3
Li4Mn2Fe3Cu3O16 (mp-775455) 0.6976 0.066 5
Li4Ti3Fe3(CoO8)2 (mp-770327) 0.7209 0.100 5
Li4Mn2Fe3Ni3O16 (mp-766768) 0.7259 0.082 5
Li4Mn2Cr3Fe3O16 (mp-767201) 0.6857 0.067 5
Li4Ti3Mn3(NiO8)2 (mp-770507) 0.7063 0.062 5
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
7
U Values
--
Pseudopotentials
VASP PAW: Co As
Final Energy/Atom
-5.5697 eV
Corrected Energy
-89.1152 eV
-89.1152 eV = -89.1152 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 610050
  • 34051
  • 9188
  • 31111
  • 655090
  • 38229
  • 610044
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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)