material

CsF

ID:

mp-1784

DOI:

10.17188/1192727


Tags: Cesium fluoride

Material Details

Final Magnetic Moment
0.000 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-2.877 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
4.41 g/cm3

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

Decomposes To
Stable
Band Gap
5.260 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 ↑ ↓

  • 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]
Si (mp-149) <1 0 0> <1 0 0> 0.000 149.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.001 149.7
Ge (mp-32) <1 0 0> <1 0 0> 0.001 299.4
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.001 259.3
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.001 259.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.001 224.6
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.001 259.3
LiF (mp-1138) <1 1 0> <1 1 0> 0.001 211.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.001 149.7
C (mp-48) <0 0 1> <1 1 1> 0.002 194.5
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.006 211.7
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.007 262.0
BN (mp-984) <0 0 1> <1 0 0> 0.008 262.0
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.008 259.3
GaAs (mp-2534) <1 0 0> <1 0 0> 0.009 299.4
Mg (mp-153) <1 1 0> <1 1 0> 0.009 317.6
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.013 194.5
SiC (mp-7631) <0 0 1> <1 1 1> 0.015 259.3
SiC (mp-11714) <0 0 1> <1 1 1> 0.017 259.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.018 299.4
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.018 262.0
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.021 64.8
Cu (mp-30) <1 1 0> <1 1 0> 0.022 317.6
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.025 317.6
Mg (mp-153) <1 1 1> <1 0 0> 0.027 149.7
GaN (mp-804) <1 1 0> <1 1 0> 0.028 317.6
AlN (mp-661) <0 0 1> <1 0 0> 0.029 299.4
ZnO (mp-2133) <0 0 1> <1 1 1> 0.029 64.8
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.030 187.2
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.030 194.5
GaN (mp-804) <1 0 1> <1 1 0> 0.031 264.7
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.032 149.7
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.034 194.5
Au (mp-81) <1 0 0> <1 0 0> 0.034 299.4
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.035 259.3
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.035 158.8
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.036 194.5
GaP (mp-2490) <1 0 0> <1 0 0> 0.036 149.7
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.038 259.3
Ni (mp-23) <1 1 1> <1 1 1> 0.040 64.8
Ni (mp-23) <1 1 0> <1 1 0> 0.041 52.9
LaF3 (mp-905) <1 0 0> <1 1 1> 0.046 324.2
SiC (mp-11714) <1 0 0> <1 0 0> 0.047 187.2
C (mp-66) <1 0 0> <1 1 0> 0.050 264.7
SiC (mp-7631) <1 0 0> <1 0 0> 0.050 187.2
Te2W (mp-22693) <0 0 1> <1 1 0> 0.054 264.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.060 149.7
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.062 194.5
SiC (mp-8062) <1 1 1> <1 0 0> 0.062 262.0
Al (mp-134) <1 1 1> <1 1 1> 0.062 194.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
40 12 12 0 0 0
12 40 12 0 0 0
12 12 40 0 0 0
0 0 0 8 0 0
0 0 0 0 8 0
0 0 0 0 0 8
Compliance Tensor Sij (10-12Pa-1)
29.1 -6.7 -6.7 0 0 0
-6.7 29.1 -6.7 0 0 0
-6.7 -6.7 29.1 0 0 0
0 0 0 124.9 0 0
0 0 0 0 124.9 0
0 0 0 0 0 124.9
Shear Modulus GV
10 GPa
Bulk Modulus KV
21 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
21 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
21 GPa
Elastic Anisotropy
0.38
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: F Cs_sv
Final Energy/Atom
-4.0150 eV
Corrected Energy
-8.0300 eV
-8.0300 eV = -8.0300 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44288
  • 53832

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)