material

Co(AsO3)2

ID:

mp-19292

DOI:

10.17188/1194181


Tags: Cobalt catena-trioxoarsenate(III)

Material Details

Final Magnetic Moment
3.000 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
-1.651 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
5.42 g/cm3

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

Decomposes To
Stable
Band Gap
1.981 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
P31m [162]
Hall
-P 3 2
Point Group
3m
Crystal System
trigonal

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]
Mg (mp-153) <0 0 1> <0 0 1> 0.000 61.4
InP (mp-20351) <1 1 1> <0 0 1> 0.000 61.4
CdS (mp-672) <1 1 0> <1 0 0> 0.001 199.7
CdS (mp-672) <1 0 0> <1 1 0> 0.001 115.3
CdS (mp-672) <1 0 1> <1 1 1> 0.001 130.6
CdS (mp-672) <0 0 1> <0 0 1> 0.003 61.4
C (mp-66) <1 1 1> <0 0 1> 0.003 266.1
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.004 143.3
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.007 184.2
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.007 266.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.013 266.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.019 143.3
CdSe (mp-2691) <1 1 1> <0 0 1> 0.019 266.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.019 61.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.020 61.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.021 266.1
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.025 192.1
TeO2 (mp-2125) <0 1 1> <1 1 1> 0.031 304.7
C (mp-48) <0 0 1> <0 0 1> 0.034 143.3
GaSb (mp-1156) <1 1 1> <0 0 1> 0.038 266.1
MgO (mp-1265) <1 1 1> <1 1 1> 0.045 217.7
SiC (mp-11714) <1 0 0> <1 1 0> 0.050 345.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.063 61.4
PbSe (mp-2201) <1 1 1> <0 0 1> 0.070 266.1
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.075 269.0
LiAlO2 (mp-3427) <0 0 1> <1 1 1> 0.082 217.7
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.082 332.0
Ga2O3 (mp-886) <1 1 -1> <1 0 1> 0.088 241.5
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.089 184.2
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.093 211.3
LiAlO2 (mp-3427) <1 0 0> <1 1 1> 0.094 130.6
ZrO2 (mp-2858) <0 0 1> <1 1 1> 0.097 217.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.099 184.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.100 184.2
GaP (mp-2490) <1 0 0> <1 0 0> 0.118 332.8
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.121 192.1
ZnO (mp-2133) <1 1 0> <1 0 0> 0.121 244.0
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.125 174.1
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.126 211.3
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.126 244.0
Si (mp-149) <1 0 0> <1 0 0> 0.130 332.8
MgO (mp-1265) <1 1 0> <0 0 1> 0.132 102.3
SiC (mp-7631) <0 0 1> <1 1 1> 0.133 174.1
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.134 332.8
PbS (mp-21276) <1 1 0> <1 1 0> 0.134 153.7
SiC (mp-11714) <0 0 1> <1 1 1> 0.135 174.1
PbSe (mp-2201) <1 1 0> <1 0 1> 0.137 332.0
MgO (mp-1265) <1 0 0> <0 0 1> 0.138 143.3
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.145 163.8
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.146 332.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
334 144 61 -0 6 0
144 334 61 -0 -6 0
61 61 183 0 0 0
-0 -0 0 49 0 -6
6 -6 0 0 49 -0
0 0 0 -6 -0 95
Compliance Tensor Sij (10-12Pa-1)
3.8 -1.5 -0.8 0 -0.7 0
-1.5 3.8 -0.8 0 0.7 0
-0.8 -0.8 6 0 0 0
0 0 0 20.5 0 1.3
-0.7 0.7 0 0 20.5 0
0 0 0 1.3 0 10.6
Shear Modulus GV
78 GPa
Bulk Modulus KV
154 GPa
Shear Modulus GR
68 GPa
Bulk Modulus KR
133 GPa
Shear Modulus GVRH
73 GPa
Bulk Modulus KVRH
143 GPa
Elastic Anisotropy
0.89
Poisson's Ratio
0.28

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.68 0.00 0.00
0.00 4.68 0.00
0.00 0.00 3.99
Dielectric Tensor εij (total)
12.30 0.00 -0.00
0.00 12.30 0.00
-0.00 0.00 11.28
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.45
Polycrystalline dielectric constant εpoly
(total)
11.96
Refractive Index n
2.11
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
34
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: O Co As
Final Energy/Atom
-6.0896 eV
Corrected Energy
-60.8941 eV
-60.8941 eV = -54.8064 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction) - 1.8740 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 80350

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)