material

Cs2ICl6F

ID:

mp-989516

DOI:

10.17188/1316815


Material Details

Final Magnetic Moment
-0.001 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
-1.372 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
3.41 g/cm3

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

Decomposes To
Stable
Band Gap
1.126 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

Band Structure

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

sign indicates spin ↑ ↓

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
SiC (mp-7631) <1 0 0> <1 0 0> 227.8
SiC (mp-7631) <1 1 0> <1 1 0> 161.1
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 113.9
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 161.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 197.3
C (mp-66) <1 0 0> <1 0 0> 113.9
C (mp-66) <1 1 0> <1 1 0> 161.1
C (mp-66) <1 1 1> <1 1 1> 197.3
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 227.8
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 227.8
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 113.9
InSb (mp-20012) <1 0 0> <1 0 0> 227.8
PbSe (mp-2201) <1 1 0> <1 1 0> 161.1
PbSe (mp-2201) <1 1 1> <1 1 1> 197.3
Ga2O3 (mp-886) <1 0 1> <1 0 0> 227.8
Au (mp-81) <1 0 0> <1 0 0> 227.8
CdSe (mp-2691) <1 1 0> <1 1 0> 161.1
CdSe (mp-2691) <1 1 1> <1 1 1> 197.3
ZrO2 (mp-2858) <1 0 0> <1 0 0> 113.9
CaCO3 (mp-3953) <0 0 1> <1 1 1> 197.3
YAlO3 (mp-3792) <0 0 1> <1 0 0> 113.9
YAlO3 (mp-3792) <1 0 0> <1 1 0> 161.1
YAlO3 (mp-3792) <1 1 0> <1 0 0> 113.9
SiC (mp-8062) <1 1 0> <1 1 0> 161.1
TiO2 (mp-390) <1 0 1> <1 1 0> 161.1
ZnO (mp-2133) <0 0 1> <1 1 1> 197.3
GaSb (mp-1156) <1 1 0> <1 1 0> 161.1
GaSb (mp-1156) <1 1 1> <1 1 1> 197.3
GaTe (mp-542812) <1 0 0> <1 0 0> 227.8
ZnTe (mp-2176) <1 1 0> <1 1 0> 161.1
ZnTe (mp-2176) <1 1 1> <1 1 1> 197.3
AlN (mp-661) <1 1 0> <1 1 0> 161.1
AlN (mp-661) <1 1 1> <1 0 0> 113.9
SiO2 (mp-6930) <0 0 1> <1 1 1> 197.3
InAs (mp-20305) <1 1 0> <1 1 0> 161.1
InAs (mp-20305) <1 1 1> <1 1 1> 197.3
KTaO3 (mp-3614) <1 1 1> <1 1 1> 197.3
Te2W (mp-22693) <0 1 0> <1 1 0> 161.1
Te2Mo (mp-602) <1 0 0> <1 1 0> 161.1
Ag (mp-124) <1 0 0> <1 0 0> 227.8
BN (mp-984) <0 0 1> <1 1 1> 197.3
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 197.3
Al (mp-134) <1 1 1> <1 1 1> 197.3
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 197.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
25 17 17 0 0 0
17 25 17 0 0 0
17 17 25 0 0 0
0 0 0 7 0 0
0 0 0 0 7 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
80.4 -31.7 -31.7 0.0 -0.0 0.0
-31.7 80.4 -31.7 -0.0 0.0 -0.0
-31.7 -31.7 80.4 -0.0 -0.0 0.0
0.0 -0.0 -0.0 140.4 -0.0 -0.0
-0.0 0.0 -0.0 0.0 140.4 -0.0
0.0 -0.0 0.0 -0.0 -0.0 140.4
Shear Modulus GV
6 GPa
Bulk Modulus KV
20 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
20 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
20 GPa
Elastic Anisotropy
0.27
Poisson's Ratio
0.36

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Fe(NF2)3 (mp-1079464) 0.0464 1.183 3
BaBiO3 (mp-23438) 0.0924 0.024 3
Ti(NF2)3 (mp-1080110) 0.0258 1.349 3
Co(IN2)3 (mp-1078734) 0.0874 1.970 3
Co(IN2)3 (mp-1084766) 0.0277 1.970 3
K2NaInF6 (mp-6686) 0.0082 0.000 4
Sr6In2NF (mp-989402) 0.0067 0.000 4
K2NaMoF6 (mp-612207) 0.0044 0.000 4
Ba2NbInO6 (mp-20620) 0.0054 0.000 4
Ba2CoMoO6 (mp-912903) 0.0061 0.036 4
Ca3Sb2 (mp-1013546) 0.1923 0.379 2
Ba3Sb2 (mp-1013582) 0.1923 0.415 2
Ca3Bi2 (mp-1013735) 0.1923 0.366 2
Sr3Sb2 (mp-1013583) 0.1923 0.379 2
Ba3Bi2 (mp-1013736) 0.1923 0.388 2
BaLiPrTeO6 (mp-41219) 0.0096 0.021 5
BaLaTaMnO6 (mp-41283) 0.0228 0.092 5
BaLiLaTeO6 (mp-40189) 0.0056 0.006 5
BaLaMnMoO6 (mp-40356) 0.0354 0.155 5
BaLaTaMnO6 (mp-622599) 0.0243 0.092 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7271 0.036 6
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: Cs_sv I Cl F
Final Energy/Atom
-2.5906 eV
Corrected Energy
-25.9059 eV
-25.9059 eV = -25.9059 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation

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)