material

CoSe2

ID:

mp-20862

DOI:

10.17188/1196058


Tags: Cobalt selenide (1/2) Hastite

Material Details

Final Magnetic Moment
0.333 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
-0.291 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
6.94 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
Pnnm [58]
Hall
-P 2 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 ↑ ↓

  • 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]
CdS (mp-672) <0 0 1> <0 0 1> 0.006 107.0
ZnTe (mp-2176) <1 1 1> <0 1 1> 0.016 332.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.018 107.0
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.020 267.5
InAs (mp-20305) <1 1 1> <0 1 1> 0.023 332.5
InP (mp-20351) <1 1 0> <1 0 1> 0.036 100.9
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.041 269.0
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.049 269.0
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.050 302.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.051 321.0
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.055 212.1
TePb (mp-19717) <1 0 0> <0 0 1> 0.056 214.0
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.056 212.1
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.057 284.2
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.058 160.5
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.065 190.9
TiO2 (mp-390) <0 0 1> <1 1 1> 0.075 159.0
InSb (mp-20012) <1 1 0> <0 1 1> 0.085 249.4
Cu (mp-30) <1 1 0> <0 1 1> 0.085 55.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.085 285.4
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.088 57.0
CdTe (mp-406) <1 1 0> <0 1 1> 0.088 249.4
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.089 296.9
CdS (mp-672) <1 1 0> <1 0 1> 0.091 100.9
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.092 275.7
PbS (mp-21276) <1 1 0> <1 0 1> 0.097 100.9
C (mp-66) <1 1 1> <0 0 1> 0.097 285.4
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.099 63.6
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.103 63.6
GaTe (mp-542812) <1 0 0> <0 1 0> 0.106 318.1
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.115 318.0
GaN (mp-804) <0 0 1> <1 0 1> 0.115 134.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.126 199.5
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.128 313.5
GaP (mp-2490) <1 0 0> <0 1 0> 0.132 275.7
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.138 233.3
Ag (mp-124) <1 1 1> <1 1 0> 0.145 177.6
InAs (mp-20305) <1 0 0> <0 0 1> 0.146 303.2
SiC (mp-11714) <1 1 1> <1 1 1> 0.147 278.3
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.149 142.5
LaAlO3 (mp-2920) <1 1 0> <0 1 1> 0.153 249.4
SiC (mp-8062) <1 0 0> <0 1 0> 0.155 212.1
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.158 71.0
BN (mp-984) <1 1 0> <0 1 1> 0.160 166.3
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.161 269.0
Fe2O3 (mp-24972) <1 0 1> <0 1 1> 0.162 221.7
LaF3 (mp-905) <1 0 1> <0 0 1> 0.163 71.3
SiC (mp-11714) <1 0 0> <0 0 1> 0.164 124.8
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.171 233.3
InAs (mp-20305) <1 1 0> <1 1 0> 0.173 106.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
177 63 76 0 0 0
63 201 57 0 0 0
76 57 185 0 0 0
0 0 0 48 0 0
0 0 0 0 48 0
0 0 0 0 0 61
Compliance Tensor Sij (10-12Pa-1)
7.3 -1.6 -2.5 0 0 0
-1.6 5.8 -1.1 0 0 0
-2.5 -1.1 6.8 0 0 0
0 0 0 20.8 0 0
0 0 0 0 20.7 0
0 0 0 0 0 16.4
Shear Modulus GV
56 GPa
Bulk Modulus KV
106 GPa
Shear Modulus GR
55 GPa
Bulk Modulus KR
106 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
106 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: Co Se
Final Energy/Atom
-4.9869 eV
Corrected Energy
-29.9212 eV
-29.9212 eV = -29.9212 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42540

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)