material

CdF2

ID:

mp-241

DOI:

10.17188/1199910


Tags: Cadmium fluoride Cadmium difluoride Fluorite

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
-2.503 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
6.03 g/cm3

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

Decomposes To
Stable
Band Gap
2.898 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]
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.004 209.0
Ag (mp-124) <1 1 1> <1 1 1> 0.008 209.0
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.011 211.2
GaP (mp-2490) <1 1 1> <1 1 1> 0.011 52.3
GaP (mp-2490) <1 1 0> <1 1 0> 0.011 42.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.012 30.2
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.013 42.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.013 150.8
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.014 128.0
C (mp-48) <0 0 1> <1 0 0> 0.015 211.2
C (mp-66) <1 1 0> <1 1 0> 0.016 341.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.023 90.5
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.026 128.0
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.026 211.2
WS2 (mp-224) <0 0 1> <1 0 0> 0.026 211.2
Mg (mp-153) <0 0 1> <1 0 0> 0.026 211.2
GaN (mp-804) <1 0 0> <1 0 0> 0.032 271.5
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.033 52.3
Si (mp-149) <1 1 1> <1 1 1> 0.033 52.3
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.033 42.7
Al (mp-134) <1 1 0> <1 1 0> 0.034 256.0
Si (mp-149) <1 1 0> <1 1 0> 0.034 42.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.036 30.2
Si (mp-149) <1 0 0> <1 0 0> 0.037 30.2
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.037 52.3
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.038 42.7
Au (mp-81) <1 1 1> <1 1 1> 0.038 209.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.041 30.2
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.054 256.0
Cu (mp-30) <1 1 1> <1 1 1> 0.059 156.8
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.059 209.0
C (mp-66) <1 1 1> <1 1 1> 0.061 156.8
SiC (mp-7631) <1 0 1> <1 0 0> 0.064 241.3
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.069 241.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.072 256.0
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.073 156.8
Mg (mp-153) <1 1 1> <1 1 0> 0.075 298.7
LiF (mp-1138) <1 1 0> <1 1 0> 0.080 256.0
GaSe (mp-1943) <1 0 0> <1 0 0> 0.084 271.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.086 150.8
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.093 128.0
AlN (mp-661) <1 0 1> <1 1 0> 0.095 213.3
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.095 60.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.101 150.8
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.108 52.3
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.111 331.9
C (mp-48) <1 0 0> <1 1 0> 0.121 170.7
KCl (mp-23193) <1 1 1> <1 1 1> 0.125 209.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.128 170.7
GaSe (mp-1943) <0 0 1> <1 0 0> 0.129 150.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
165 62 62 0 0 0
62 165 62 0 0 0
62 62 165 0 0 0
0 0 0 18 0 0
0 0 0 0 18 0
0 0 0 0 0 18
Compliance Tensor Sij (10-12Pa-1)
7.6 -2.1 -2.1 0 0 0
-2.1 7.6 -2.1 0 0 0
-2.1 -2.1 7.6 0 0 0
0 0 0 55 0 0
0 0 0 0 55 0
0 0 0 0 0 55
Shear Modulus GV
32 GPa
Bulk Modulus KV
97 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
97 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
97 GPa
Elastic Anisotropy
1.43
Poisson's Ratio
0.37

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.80 -0.00 -0.00
-0.00 2.80 -0.00
-0.00 -0.00 2.80
Dielectric Tensor εij (total)
9.02 -0.00 0.00
-0.00 9.02 -0.00
0.00 -0.00 9.02
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.80
Polycrystalline dielectric constant εpoly
(total)
9.02
Refractive Index n
1.67
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: F Cd
Final Energy/Atom
-3.7546 eV
Corrected Energy
-11.2638 eV
-11.2638 eV = -11.2638 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 28864
  • 28731
  • 250165
  • 53982

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)