material

Co3Se4

ID:

mp-11800

DOI:

10.17188/1188388


Tags: Cobalt selenide (3/4)

Material Details

Final Magnetic Moment
0.489 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.260 eV

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

Energy Above Hull / Atom
0.022 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
7.19 g/cm3

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

Decomposes To
CoSe2 + Co9Se8
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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material
  • 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]
SiC (mp-11714) <0 0 1> <1 0 0> 0.006 66.1
SiC (mp-7631) <0 0 1> <1 0 0> 0.007 66.1
C (mp-48) <0 0 1> <1 0 0> 0.009 132.3
SiC (mp-8062) <1 1 1> <1 0 0> 0.013 66.1
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.016 22.0
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.016 154.3
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.032 295.6
Fe2O3 (mp-24972) <0 0 1> <1 0 -1> 0.039 184.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.040 154.3
GaSb (mp-1156) <1 0 0> <1 0 0> 0.042 154.3
Mg (mp-153) <1 0 0> <1 1 0> 0.042 67.4
InP (mp-20351) <1 0 0> <0 0 1> 0.045 211.2
GaN (mp-804) <1 1 0> <0 1 0> 0.046 318.4
ZnO (mp-2133) <0 0 1> <1 0 0> 0.049 176.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.051 154.3
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.054 198.4
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.057 286.6
TePb (mp-19717) <1 1 0> <0 1 1> 0.058 305.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.061 154.3
GdScO3 (mp-5690) <0 0 1> <1 0 -1> 0.065 258.1
LiF (mp-1138) <1 0 0> <1 0 0> 0.066 352.7
Mg (mp-153) <1 0 1> <1 0 0> 0.081 286.6
Ag (mp-124) <1 1 0> <1 0 -1> 0.082 73.7
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.085 154.3
Au (mp-81) <1 1 0> <1 0 -1> 0.086 73.7
InSb (mp-20012) <1 1 1> <1 0 0> 0.086 154.3
Al (mp-134) <1 1 0> <0 1 0> 0.091 254.7
InAs (mp-20305) <1 0 0> <1 0 0> 0.096 154.3
Cu (mp-30) <1 1 0> <1 0 -1> 0.097 36.9
ZrO2 (mp-2858) <0 1 0> <1 0 -1> 0.101 110.6
KP(HO2)2 (mp-23959) <0 0 1> <1 0 1> 0.104 225.5
CdTe (mp-406) <1 1 1> <1 0 0> 0.104 154.3
GaN (mp-804) <1 1 1> <1 0 0> 0.108 154.3
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.111 154.3
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.112 254.7
NdGaO3 (mp-3196) <1 1 0> <0 1 1> 0.112 305.6
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.117 281.9
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.118 242.5
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.121 168.9
SiC (mp-11714) <1 0 0> <0 0 1> 0.122 126.7
BaTiO3 (mp-5986) <1 0 0> <1 0 -1> 0.133 221.2
CdS (mp-672) <1 0 0> <0 1 1> 0.135 229.2
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.137 110.2
KCl (mp-23193) <1 1 1> <1 0 1> 0.142 281.9
LiAlO2 (mp-3427) <1 0 1> <1 0 -1> 0.145 258.1
C (mp-66) <1 0 0> <1 0 0> 0.145 88.2
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.148 242.5
PbSe (mp-2201) <1 1 0> <1 0 0> 0.148 110.2
LiGaO2 (mp-5854) <0 1 1> <1 0 -1> 0.149 258.1
ZnO (mp-2133) <1 1 1> <1 0 0> 0.150 220.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
133 82 66 0 3 0
82 172 60 0 21 0
66 60 147 0 9 0
0 0 0 51 0 1
3 21 9 0 55 0
0 0 0 1 0 40
Compliance Tensor Sij (10-12Pa-1)
12.4 -4.8 -3.7 0 1.7 0
-4.8 8.9 -1.3 0 -3 0
-3.7 -1.3 9.1 0 -0.8 0
0 0 0 19.8 0 -0.4
1.7 -3 -0.8 0 19.2 0
0 0 0 -0.4 0 24.9
Shear Modulus GV
45 GPa
Bulk Modulus KV
96 GPa
Shear Modulus GR
43 GPa
Bulk Modulus KR
93 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
95 GPa
Elastic Anisotropy
0.37
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
256
U Values
--
Pseudopotentials
VASP PAW: Co Se
Final Energy/Atom
-5.3015 eV
Corrected Energy
-37.1103 eV
-37.1103 eV = -37.1103 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 99989
  • 99990

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)