material

CoSe2

ID:

mp-22309

DOI:

10.17188/1197542


Tags: Cobalt perselenide Hastite Cobalt selenide (1/2) Trogtalite

Material Details

Final Magnetic Moment
2.299 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
-0.273 eV

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

Energy Above Hull / Atom
0.018 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
7.22 g/cm3

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

Decomposes To
CoSe2
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
Pa3 [205]
Hall
-P 2ac 2ab 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 ↑ ↓

  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaP (mp-2490) <1 0 0> <1 0 0> 0.000 273.1
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.000 177.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.002 136.5
C (mp-66) <1 1 0> <1 1 0> 0.002 144.8
Mg (mp-153) <0 0 1> <1 1 1> 0.003 236.5
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.005 273.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.006 273.1
AlN (mp-661) <0 0 1> <1 1 1> 0.008 59.1
WS2 (mp-224) <1 1 1> <1 1 1> 0.009 236.5
Cu (mp-30) <1 0 0> <1 0 0> 0.010 170.7
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.010 307.2
Mg (mp-153) <1 1 1> <1 0 0> 0.014 273.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.016 307.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.017 307.2
CsI (mp-614603) <1 0 0> <1 0 0> 0.017 307.2
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.022 307.2
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.026 236.5
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.026 307.2
WS2 (mp-224) <0 0 1> <1 1 1> 0.027 236.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.032 307.2
Ni (mp-23) <1 1 0> <1 1 0> 0.045 193.1
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.046 144.8
GaN (mp-804) <1 0 0> <1 1 0> 0.052 337.9
WS2 (mp-224) <1 1 0> <1 1 1> 0.053 236.5
Ag (mp-124) <1 1 1> <1 0 0> 0.057 239.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.059 307.2
TePb (mp-19717) <1 0 0> <1 0 0> 0.069 170.7
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.070 273.1
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.070 177.4
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.073 136.5
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.074 289.7
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.080 295.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.083 170.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.083 273.1
Te2W (mp-22693) <0 1 1> <1 1 0> 0.087 289.7
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.092 96.6
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.097 136.5
Au (mp-81) <1 1 1> <1 0 0> 0.102 239.0
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.103 170.7
GaN (mp-804) <1 1 1> <1 0 0> 0.106 273.1
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.108 144.8
GaTe (mp-542812) <1 0 0> <1 1 1> 0.109 177.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.117 307.2
Ag (mp-124) <1 1 0> <1 1 0> 0.124 48.3
Ag (mp-124) <1 0 0> <1 0 0> 0.128 34.1
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.129 170.7
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.131 59.1
Si (mp-149) <1 0 0> <1 0 0> 0.131 273.1
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.140 273.1
Al (mp-134) <1 0 0> <1 0 0> 0.153 273.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
210 44 44 -0 -0 0
44 210 44 -0 -0 0
44 44 210 -0 -0 0
-0 -0 -0 57 0 -0
-0 -0 -0 0 57 -0
0 0 0 -0 -0 57
Compliance Tensor Sij (10-12Pa-1)
5.1 -0.9 -0.9 0 0 0
-0.9 5.1 -0.9 0 0 0
-0.9 -0.9 5.1 0 0 0
0 0 0 17.6 0 0
0 0 0 0 17.6 0
0 0 0 0 0 17.6
Shear Modulus GV
67 GPa
Bulk Modulus KV
99 GPa
Shear Modulus GR
65 GPa
Bulk Modulus KR
99 GPa
Shear Modulus GVRH
66 GPa
Bulk Modulus KVRH
99 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
11
U Values
--
Pseudopotentials
VASP PAW: Co Se
Final Energy/Atom
-4.9692 eV
Corrected Energy
-59.6301 eV
-59.6301 eV = -59.6301 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 624998
  • 246908
  • 42539
  • 624989
  • 624980
  • 624982
  • 624984
  • 624988
  • 56157

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)