material

CoCl2
ID:

mp-23240
DOI:

10.17188/1199358

Tags: Cobalt chloride Cobalt chloride - alpha

Material Details

Final Magnetic Moment
2.998 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
-0.967 eV

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

Energy Above Hull / Atom
0.002 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
3.29 g/cm3

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

Decomposes To
CoCl2
Band Gap
0.086 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 44398 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
PbSe (mp-2201) <1 1 0> <1 0 0> -0.003 321.5
BaTiO3 (mp-5986) <1 1 0> <1 0 0> -0.001 257.2
GaSb (mp-1156) <1 1 0> <1 0 0> -0.001 321.5
LiGaO2 (mp-5854) <1 0 0> <1 0 0> -0.001 321.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.000 139.9
CdSe (mp-2691) <1 1 0> <1 0 0> 0.001 321.5
GaAs (mp-2534) <1 1 1> <0 0 1> 0.001 172.2
Ge (mp-32) <1 1 1> <0 0 1> 0.001 172.2
Cu (mp-30) <1 1 1> <0 0 1> 0.002 204.4
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.003 204.4
C (mp-48) <1 1 0> <0 0 1> 0.005 333.6
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.005 172.2
AlN (mp-661) <1 1 1> <1 0 1> 0.009 195.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.010 204.4
Ni (mp-23) <1 0 0> <0 0 1> 0.010 86.1
Mg (mp-153) <1 1 1> <0 0 1> 0.010 150.6
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.013 269.0
Mg (mp-153) <1 1 0> <0 0 1> 0.014 290.5
Al (mp-134) <1 0 0> <0 0 1> 0.015 344.3
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.016 355.1
TePb (mp-19717) <1 1 1> <0 0 1> 0.018 75.3
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.018 321.5
InAs (mp-20305) <1 1 0> <1 0 0> 0.021 321.5
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.025 75.3
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.027 333.6
CdTe (mp-406) <1 1 1> <0 0 1> 0.027 75.3
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.029 223.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.030 204.4
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.030 321.5
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.032 182.9
InSb (mp-20012) <1 1 1> <0 0 1> 0.034 75.3
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.035 258.2
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.035 96.8
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.039 226.0
LaF3 (mp-905) <1 1 0> <0 0 1> 0.041 279.8
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.042 204.4
Si (mp-149) <1 1 1> <0 0 1> 0.045 204.4
TiO2 (mp-390) <1 0 0> <1 0 0> 0.045 192.9
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.045 269.0
TiO2 (mp-390) <1 0 1> <0 0 1> 0.046 279.8
BN (mp-984) <1 1 0> <0 0 1> 0.047 269.0
CdS (mp-672) <0 0 1> <0 0 1> 0.048 139.9
InAs (mp-20305) <1 0 0> <1 1 0> 0.049 111.4
MgO (mp-1265) <1 1 0> <0 0 1> 0.050 129.1
SiC (mp-7631) <1 1 0> <0 0 1> 0.051 161.4
PbSe (mp-2201) <1 1 1> <0 0 1> 0.051 204.4
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.053 279.8
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.054 111.4
GaN (mp-804) <1 1 0> <0 0 1> 0.055 290.5
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.055 226.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
49 23 -1 0 0 0
23 49 -1 -0 0 0
-1 -1 -1 0 0 0
0 -0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 13
Compliance Tensor Sij (10-12Pa-1)
25.6 -11.9 -10.8 -19.9 0 0
-11.9 25.6 -10.8 19.9 0 0
-10.8 -10.8 -1401.7 0 0 0
-19.9 19.9 0 2842.9 0 0
0 0 0 0 2842.9 -39.8
0 0 0 0 -39.8 75
Shear Modulus GV
8 GPa
Bulk Modulus KV
16 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
-1 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
7 GPa
Elastic Anisotropy
3.60
Poisson's Ratio
0.25

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
21.87 -0.00 -0.00
-0.00 21.87 0.00
-0.00 0.00 3.20
Dielectric Tensor εij (total)
23.90 -0.00 -0.00
-0.00 23.90 0.00
-0.00 0.00 3.66
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
15.65
Polycrystalline dielectric constant εpoly
(total)
17.16
Refractive Index n
3.96
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2UBr6 (mp-675438) 0.1328 0.001 3
CdIBr (mp-1025115) 0.1880 0.019 3
HfTeSe4 (mp-989651) 0.2434 0.018 3
Li2UBr6 (mp-531472) 0.1327 0.000 3
Li2UI6 (mp-570813) 0.2331 0.000 3
Ta2CrNO5 (mp-782717) 0.6351 0.068 4
SrLa6OsI12 (mp-567419) 0.6265 0.000 4
LiV3(OF3)2 (mp-766156) 0.6482 0.082 4
NaLa6OsI12 (mp-569905) 0.5264 0.000 4
LiMnFeF6 (mp-566418) 0.6430 0.000 4
Tb2C (mp-692) 0.0194 0.000 2
NiI2 (mp-27638) 0.0245 0.000 2
VI2 (mp-1018138) 0.0440 0.000 2
Ho2C (mp-1640) 0.0419 0.000 2
Dy2C (mp-12574) 0.0297 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Co Cl
Final Energy/Atom
-4.1726 eV
Corrected Energy
-12.5179 eV
-12.5179 eV = -12.5179 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 15939
  • 44398
Submitted by
User remarks:
  • Cobalt chloride

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)