material

Cs2CoF6

ID:

mp-610706

DOI:

10.17188/1277683


Tags: Cesium hexafluorocobaltate(IV)

Material Details

Final Magnetic Moment
4.968 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
-2.524 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
3.93 g/cm3

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

Decomposes To
Stable
Band Gap
1.286 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 9702 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]
KCl (mp-23193) <1 0 0> <1 0 0> 0.000 81.9
KCl (mp-23193) <1 1 0> <1 1 0> 0.000 115.8
C (mp-48) <0 0 1> <1 1 1> 0.001 141.9
Al (mp-134) <1 0 0> <1 0 0> 0.002 81.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.003 163.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.003 231.7
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.003 141.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.005 163.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.008 81.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.009 163.8
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.010 245.8
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.012 115.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.015 163.8
Ge (mp-32) <1 0 0> <1 0 0> 0.021 163.8
C (mp-66) <1 0 0> <1 0 0> 0.022 163.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.036 81.9
Fe2O3 (mp-24972) <1 1 0> <1 0 0> 0.064 245.8
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.076 245.8
GaTe (mp-542812) <0 0 1> <1 1 0> 0.096 231.7
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.098 231.7
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.108 115.8
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.113 163.8
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.115 245.8
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.117 81.9
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.120 115.8
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.121 115.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.148 81.9
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.150 115.8
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.156 163.8
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.159 231.7
CdSe (mp-2691) <1 1 0> <1 0 0> 0.167 163.8
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.288 231.7
SiC (mp-7631) <1 1 0> <1 1 0> 0.334 231.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
26 10 10 0 0 0
10 26 10 0 0 0
10 10 26 0 0 0
0 0 0 6 0 0
0 0 0 0 6 0
0 0 0 0 0 6
Compliance Tensor Sij (10-12Pa-1)
50.9 -14.6 -14.6 0 0 0
-14.6 50.9 -14.6 0 0 0
-14.6 -14.6 50.9 0 0 0
0 0 0 159.3 0 0
0 0 0 0 159.3 0
0 0 0 0 0 159.3
Shear Modulus GV
7 GPa
Bulk Modulus KV
15 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
15 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.31

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.39 0.00 0.00
0.00 2.39 0.00
0.00 0.00 2.39
Dielectric Tensor εij (total)
5.93 0.00 0.00
0.00 5.93 0.00
0.00 0.00 5.93
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.39
Polycrystalline dielectric constant εpoly
(total)
5.93
Refractive Index n
1.55
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cs2GeF6 (mp-8217) 0.0019 0.000 3
K2H6Pt (mp-643279) 0.0118 0.000 3
Tl2SiF6 (mp-5033) 0.0174 0.000 3
Cs2MnF6 (mp-614109) 0.0199 0.000 3
Rb2SiF6 (mp-10492) 0.0077 0.000 3
Cs4TlSbCl12 (mp-650007) 0.5875 0.000 4
Cs2TlSiH6 (mp-989560) 0.6879 0.015 4
Cs4BiSbCl12 (mp-23583) 0.6235 0.000 4
LiMgH6Ir (mp-866640) 0.5952 0.000 4
Rb19O3 (mp-779582) 0.6779 0.043 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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: Cs_sv Co F
Final Energy/Atom
-4.2521 eV
Corrected Energy
-40.1426 eV
-40.1426 eV = -38.2686 eV (uncorrected energy) - 1.8740 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 9702
Submitted by
User remarks:
  • Cesium hexafluorocobaltate(IV)

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)