material

CoSe

ID:

mp-604908

DOI:

10.17188/1277404


Tags: Cobalt selenide (1/1) - nonmagnetic

Material Details

Final Magnetic Moment
0.727 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
-0.268 eV

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

Energy Above Hull / Atom
0.008 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
5.99 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

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]
InSb (mp-20012) <1 0 0> <0 0 1> 0.000 176.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.000 108.3
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.003 88.1
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.005 135.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.005 145.4
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.007 146.9
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.009 121.8
LiTaO3 (mp-3666) <1 0 1> <1 1 1> 0.010 226.4
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.010 103.9
GaSe (mp-1943) <1 0 0> <1 0 1> 0.011 272.7
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.011 124.0
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.014 146.9
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.015 228.5
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.015 117.5
GaN (mp-804) <1 0 1> <1 0 1> 0.015 173.6
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.015 54.1
WS2 (mp-224) <1 1 1> <1 0 0> 0.016 311.6
GaN (mp-804) <0 0 1> <1 0 0> 0.017 145.4
AlN (mp-661) <1 1 1> <1 1 1> 0.017 258.8
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.018 129.4
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.018 270.0
TiO2 (mp-390) <1 0 1> <1 1 0> 0.019 117.5
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.020 230.1
GaN (mp-804) <1 0 0> <1 1 0> 0.022 117.5
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.022 194.1
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.023 27.1
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.024 161.7
ZnO (mp-2133) <1 1 1> <1 0 0> 0.028 62.3
AlN (mp-661) <1 0 1> <1 0 0> 0.029 124.6
Ga2O3 (mp-886) <1 1 1> <1 1 1> 0.030 258.8
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.031 228.5
GaN (mp-804) <1 1 0> <1 1 0> 0.032 29.4
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.034 62.3
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.036 284.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.037 235.0
CdS (mp-672) <0 0 1> <0 0 1> 0.037 108.3
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.038 311.6
GaN (mp-804) <1 1 1> <1 0 0> 0.039 62.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.040 145.4
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.040 67.7
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.040 62.3
SiC (mp-7631) <1 0 1> <1 0 0> 0.041 187.0
CsI (mp-614603) <1 0 0> <0 0 1> 0.041 121.8
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.041 161.7
SiC (mp-8062) <1 1 0> <1 1 1> 0.044 161.7
LiF (mp-1138) <1 0 0> <0 0 1> 0.046 67.7
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.047 124.0
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.047 198.4
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.048 62.3
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.048 88.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
65 7 5 0 0 0
7 65 5 0 0 0
5 5 15 0 0 0
0 0 0 2 0 0
0 0 0 0 2 0
0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
15.9 -1.2 -4.8 0 0 0
-1.2 15.9 -4.8 0 0 0
-4.8 -4.8 68.3 0 0 0
0 0 0 642.3 0 0
0 0 0 0 642.3 0
0 0 0 0 0 26.1
Shear Modulus GV
17 GPa
Bulk Modulus KV
20 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
13 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
16 GPa
Elastic Anisotropy
20.14
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Co Se
Final Energy/Atom
-5.5682 eV
Corrected Energy
-22.2727 eV
-22.2727 eV = -22.2727 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 162902

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)