material

CoCl2
ID:

mp-696114
DOI:

10.17188/1284951

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Material Details

Final Magnetic Moment
3.000 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
-0.899 eV

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

Energy Above Hull / Atom
0.031 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
3.53 g/cm3

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

Decomposes To
CoCl2
Band Gap
0.022 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
Ge (mp-32) <1 1 1> <0 0 1> 0.000 172.4
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.001 319.3
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.001 204.7
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.002 172.8
GaAs (mp-2534) <1 1 1> <0 0 1> 0.002 172.4
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.002 79.8
Cu (mp-30) <1 1 1> <0 0 1> 0.003 204.7
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.004 319.3
TeO2 (mp-2125) <0 1 1> <1 0 1> 0.004 226.8
ZnO (mp-2133) <1 1 0> <1 0 0> 0.005 59.9
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.005 319.3
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.005 119.7
BN (mp-984) <1 1 1> <1 0 0> 0.005 239.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.006 204.7
CdWO4 (mp-19387) <0 0 1> <1 1 1> 0.006 181.0
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.007 158.8
Mg (mp-153) <1 1 1> <0 0 1> 0.007 150.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.008 172.4
LiTaO3 (mp-3666) <1 1 1> <1 0 0> 0.009 259.4
TbScO3 (mp-31119) <0 1 0> <1 1 1> 0.009 217.2
Ni (mp-23) <1 0 0> <0 0 1> 0.009 86.2
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.011 269.3
GaAs (mp-2534) <1 1 0> <1 1 0> 0.011 138.3
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 0.011 294.8
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.011 138.3
Ge (mp-32) <1 1 0> <1 1 0> 0.013 138.3
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.013 219.5
Te2W (mp-22693) <1 0 1> <1 0 1> 0.013 204.1
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.014 69.1
DyScO3 (mp-31120) <0 1 0> <1 1 1> 0.015 217.2
KP(HO2)2 (mp-23959) <1 0 1> <1 0 1> 0.016 136.1
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.016 299.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.017 69.1
Bi2Se3 (mp-541837) <1 0 0> <1 0 1> 0.018 249.5
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.018 69.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.018 75.4
WS2 (mp-224) <1 0 1> <1 0 0> 0.018 319.3
TeO2 (mp-2125) <1 1 0> <1 1 1> 0.018 289.7
GaSe (mp-1943) <1 0 0> <1 0 0> 0.019 199.6
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.019 276.5
LiTaO3 (mp-3666) <1 1 0> <1 1 1> 0.019 253.4
InSb (mp-20012) <1 1 0> <1 1 1> 0.019 253.4
MoS2 (mp-1434) <1 1 1> <1 1 0> 0.019 242.0
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.020 311.1
LiNbO3 (mp-3731) <1 1 1> <1 0 0> 0.020 259.4
CdTe (mp-406) <1 1 1> <0 0 1> 0.020 75.4
WS2 (mp-224) <1 0 0> <1 0 0> 0.021 319.3
TePb (mp-19717) <1 1 1> <0 0 1> 0.021 75.4
CdTe (mp-406) <1 1 0> <1 1 1> 0.022 253.4
PbS (mp-21276) <1 1 1> <1 0 1> 0.023 249.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
49 23 0 -1 0 0
23 49 0 1 0 0
0 0 6 0 0 0
-1 1 0 0 0 0
0 0 0 0 0 -1
0 0 0 0 -1 13
Compliance Tensor Sij (10-12Pa-1)
31.8 -17.9 -0.9 245.4 0 0
-17.9 31.8 -0.9 -245.4 0 0
-0.9 -0.9 174.6 0 0 0
245.4 -245.4 0 10280.3 0 0
0 0 0 0 10280.3 490.9
0 0 0 0 490.9 99.3
Shear Modulus GV
8 GPa
Bulk Modulus KV
17 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
11 GPa
Elastic Anisotropy
166.39
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2UBr6 (mp-675438) 0.2032 0.002 3
CaPbI4 (mp-754540) 0.1987 0.001 3
HfTeSe4 (mp-989651) 0.2433 0.014 3
BiTeCl (mp-28944) 0.2490 0.000 3
CaPbI4 (mp-753670) 0.1951 0.000 3
LiV2OF5 (mp-765048) 0.6096 0.043 4
SrLa6OsI12 (mp-567419) 0.5375 0.000 4
NaLa6OsI12 (mp-569905) 0.4467 0.000 4
LiMnFeF6 (mp-566418) 0.6092 0.000 4
LiCaNiF6 (mp-608204) 0.6075 0.030 4
MnS2 (mvc-34) 0.1930 0.013 2
CdBr2 (mp-568722) 0.1958 0.002 2
MnBr2 (mp-571084) 0.1610 0.006 2
Ti2C (mp-10721) 0.1583 0.000 2
CdCl2 (mp-22881) 0.1739 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
-4.1049 eV
Corrected Energy
-12.3148 eV
-12.3148 eV = -12.3148 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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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)