material

CaF2

ID:

mp-2741

DOI:

10.17188/1201632


Tags: Calcium fluoride - HP Calcium difluoride Calcium fluoride Calcium difluoride - nanocrystalline 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
-4.246 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
3.09 g/cm3

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

Decomposes To
Stable
Band Gap
7.115 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]
Au (mp-81) <1 1 1> <1 1 1> 0.000 210.8
C (mp-66) <1 1 0> <1 1 0> 0.003 344.2
Cu (mp-30) <1 1 1> <1 1 1> 0.003 158.1
GaP (mp-2490) <1 1 1> <1 1 1> 0.005 52.7
GaP (mp-2490) <1 1 0> <1 1 0> 0.005 43.0
GaP (mp-2490) <1 0 0> <1 0 0> 0.005 30.4
Ag (mp-124) <1 1 1> <1 1 1> 0.007 210.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.009 258.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.009 152.1
C (mp-48) <1 1 0> <1 1 0> 0.010 301.2
Mg (mp-153) <1 1 1> <1 1 0> 0.011 301.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.014 152.1
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.014 60.9
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.020 129.1
KCl (mp-23193) <1 1 1> <1 1 1> 0.025 210.8
KCl (mp-23193) <1 1 0> <1 1 0> 0.026 172.1
C (mp-48) <1 0 0> <1 1 0> 0.028 172.1
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.028 210.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.031 152.1
WS2 (mp-224) <0 0 1> <1 0 0> 0.043 213.0
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.043 43.0
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.043 213.0
Mg (mp-153) <1 1 0> <1 1 0> 0.048 86.1
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.050 210.8
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.050 152.1
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.051 258.2
Ni (mp-23) <1 0 0> <1 0 0> 0.052 60.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.054 243.4
ZnO (mp-2133) <1 1 1> <1 1 0> 0.054 344.2
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.055 158.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.057 243.4
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.065 334.7
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.065 129.1
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.066 213.0
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.067 213.0
Mg (mp-153) <0 0 1> <1 0 0> 0.074 213.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.077 152.1
GaN (mp-804) <1 1 1> <1 1 0> 0.086 301.2
CsI (mp-614603) <1 1 0> <1 1 0> 0.087 86.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.092 152.1
CsI (mp-614603) <1 0 0> <1 0 0> 0.094 60.9
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.095 91.3
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.109 158.1
GaN (mp-804) <1 0 0> <1 0 0> 0.110 273.8
Si (mp-149) <1 1 1> <1 1 1> 0.110 52.7
Al (mp-134) <1 1 0> <1 1 0> 0.113 258.2
Si (mp-149) <1 1 0> <1 1 0> 0.113 43.0
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.116 52.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.119 152.1
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.119 43.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
151 39 39 0 0 0
39 151 39 0 0 0
39 39 151 0 0 0
0 0 0 30 0 0
0 0 0 0 30 0
0 0 0 0 0 30
Compliance Tensor Sij (10-12Pa-1)
7.4 -1.5 -1.5 0 0 0
-1.5 7.4 -1.5 0 0 0
-1.5 -1.5 7.4 0 0 0
0 0 0 33.6 0 0
0 0 0 0 33.6 0
0 0 0 0 0 33.6
Shear Modulus GV
40 GPa
Bulk Modulus KV
77 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
77 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
77 GPa
Elastic Anisotropy
0.49
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: F Ca_sv
Final Energy/Atom
-5.8591 eV
Corrected Energy
-17.5772 eV
-17.5772 eV = -17.5772 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 656448
  • 181244
  • 655133
  • 41413
  • 53978
  • 44937
  • 40938
  • 76045
  • 52754
  • 60559
  • 60368
  • 60369
  • 60370
  • 60371
  • 82707
  • 28730
  • 181020
  • 44618

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)