material

CsCoCl3

ID:

mp-504708

DOI:

10.17188/1262008


Tags: Cesium cobalt chloride High pressure experimental phase

Material Details

Final Magnetic Moment
-0.051 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.531 eV

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

Energy Above Hull / Atom
0.000 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
3.54 g/cm3

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

Decomposes To
Stable
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal
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%)

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 305.8
AlN (mp-661) <0 0 1> <1 1 1> 178.1
BaF2 (mp-1029) <1 1 0> <1 1 0> 227.0
GaN (mp-804) <0 0 1> <0 0 1> 187.8
GaN (mp-804) <1 0 1> <1 0 0> 174.7
SiO2 (mp-6930) <1 0 0> <1 0 0> 305.8
SiO2 (mp-6930) <1 1 1> <1 1 0> 151.3
KCl (mp-23193) <1 0 0> <0 0 1> 328.7
KCl (mp-23193) <1 1 0> <1 1 0> 227.0
AlN (mp-661) <1 0 0> <1 0 0> 218.4
AlN (mp-661) <1 0 1> <1 0 0> 218.4
AlN (mp-661) <1 1 0> <1 1 0> 302.6
AlN (mp-661) <1 1 1> <1 0 1> 256.5
BaF2 (mp-1029) <1 0 0> <0 0 1> 234.8
GaN (mp-804) <1 0 0> <1 0 0> 218.4
SiO2 (mp-6930) <1 0 1> <1 0 0> 305.8
SiO2 (mp-6930) <1 1 0> <1 0 1> 192.4
DyScO3 (mp-31120) <1 0 1> <1 0 0> 218.4
InAs (mp-20305) <1 1 0> <1 0 1> 320.6
InAs (mp-20305) <1 1 1> <0 0 1> 187.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 187.8
Te2W (mp-22693) <1 0 0> <1 0 0> 305.8
Te2W (mp-22693) <1 1 1> <0 0 1> 234.8
YVO4 (mp-19133) <1 1 0> <1 1 1> 267.1
TePb (mp-19717) <1 0 0> <0 0 1> 328.7
Ag (mp-124) <1 1 1> <1 0 0> 305.8
CdS (mp-672) <0 0 1> <0 0 1> 47.0
CdS (mp-672) <1 1 0> <1 0 1> 256.5
LiF (mp-1138) <1 0 0> <1 0 0> 305.8
LiF (mp-1138) <1 1 0> <1 0 0> 218.4
LiF (mp-1138) <1 1 1> <1 0 0> 305.8
Te2W (mp-22693) <0 0 1> <1 1 1> 89.0
GaSe (mp-1943) <0 0 1> <1 0 0> 305.8
BN (mp-984) <1 0 0> <1 0 0> 174.7
BN (mp-984) <1 0 1> <1 0 1> 320.6
BN (mp-984) <1 1 0> <1 1 0> 302.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 218.4
YVO4 (mp-19133) <1 0 1> <1 0 0> 218.4
TePb (mp-19717) <1 1 0> <0 0 1> 234.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 140.9
Ag (mp-124) <1 0 0> <1 0 0> 305.8
Ag (mp-124) <1 1 0> <1 0 0> 174.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 328.7
MoS2 (mp-1434) <1 0 0> <1 1 1> 267.1
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 302.6
CdTe (mp-406) <1 1 1> <1 0 0> 305.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 47.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 140.9
Al (mp-134) <1 1 1> <0 0 1> 187.8
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 267.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
20 13 6 0 0 0
13 20 6 0 0 0
6 6 50 -0 0 0
-0 0 -0 4 0 0
0 0 0 0 4 -0
0 0 0 -0 -0 4
Compliance Tensor Sij (10-12Pa-1)
79.5 -47.7 -4 0 0 0
-47.7 79.5 -4 0 0 0
-4 -4 21.2 0 0 0
0 0 0 224.1 0 0
0 0 0 0 224.1 0
0 0 0 0 0 254.4
Shear Modulus GV
7 GPa
Bulk Modulus KV
16 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
15 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
2.12
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cs2LiGaF6 (mp-6654) 0.4848 0.000 4
CsNiCl3 (mp-22950) 0.1352 0.000 3
CsCrCl3 (mp-570326) 0.1953 0.017 3
CsCuCl3 (mp-675287) 0.1258 0.029 3
RbCoCl3 (mp-27707) 0.1438 0.000 3
CsFeCl3 (mp-29400) 0.2040 0.006 3
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 Cs_sv Cl
Final Energy/Atom
-3.8773 eV
Corrected Energy
-38.7725 eV
-38.7725 eV = -38.7725 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 27511
Submitted by
User remarks:
  • Cesium cobalt chloride
  • High pressure experimental phase

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)