material

CoF2

ID:

mp-556520

DOI:

10.17188/1269392


Tags: Cobalt fluoride Cobalt fluoride - RT Cobalt fluoride - LT Cobalt difluoride

Material Details

Final Magnetic Moment
6.000 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-2.390 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
4.43 g/cm3

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

Decomposes To
Stable
Band Gap
3.072 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
P42/mnm [136]
Hall
-P 4n 2n
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
GaN (mp-804) <1 0 1> <1 0 0> 0.000 76.4
PbS (mp-21276) <1 0 0> <0 0 1> 0.002 180.6
MgO (mp-1265) <1 0 0> <0 0 1> 0.004 90.3
Si (mp-149) <1 1 1> <1 1 0> 0.006 259.4
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.006 259.4
GaN (mp-804) <0 0 1> <1 0 0> 0.010 107.0
ZnO (mp-2133) <1 1 1> <1 0 1> 0.018 190.8
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.021 225.7
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.021 293.4
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.021 190.8
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.021 112.9
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.027 163.6
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.029 137.6
C (mp-66) <1 0 0> <1 0 0> 0.031 76.4
KCl (mp-23193) <1 0 0> <1 0 0> 0.031 122.3
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.032 190.8
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.033 137.6
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.034 152.9
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.036 112.9
LiF (mp-1138) <1 1 0> <1 0 1> 0.036 163.6
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.042 345.9
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.043 190.8
NaCl (mp-22862) <1 0 0> <1 0 1> 0.043 163.6
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.046 136.3
GaAs (mp-2534) <1 0 0> <1 0 1> 0.047 163.6
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.048 259.9
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.051 137.6
KCl (mp-23193) <1 1 0> <1 1 0> 0.054 172.9
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.059 190.8
Te2Mo (mp-602) <1 1 0> <1 0 1> 0.061 190.8
LiF (mp-1138) <1 1 1> <1 0 0> 0.062 290.4
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.064 229.3
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.065 158.0
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.065 137.6
WS2 (mp-224) <0 0 1> <1 0 0> 0.066 107.0
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.066 107.0
GaAs (mp-2534) <1 1 1> <1 0 0> 0.068 229.3
NaCl (mp-22862) <1 1 0> <1 0 1> 0.069 136.3
WS2 (mp-224) <1 0 0> <1 0 0> 0.070 45.9
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.076 203.2
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.076 137.6
GaP (mp-2490) <1 1 1> <1 1 0> 0.079 259.4
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.080 281.0
SiC (mp-7631) <1 0 1> <1 0 0> 0.082 290.4
Te2W (mp-22693) <0 0 1> <1 1 1> 0.083 218.8
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.085 198.7
Mg (mp-153) <1 0 1> <1 0 0> 0.086 76.4
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.086 136.3
Ge (mp-32) <1 1 1> <1 0 0> 0.087 229.3
SiC (mp-8062) <1 1 1> <1 1 0> 0.087 302.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
184 79 79 0 0 0
79 116 88 0 0 0
79 88 116 0 0 0
0 0 0 81 0 0
0 0 0 0 36 0
0 0 0 0 0 36
Compliance Tensor Sij (10-12Pa-1)
8.2 -3.2 -3.2 0 0 0
-3.2 21.8 -14.4 0 0 0
-3.2 -14.4 21.8 0 0 0
0 0 0 12.4 0 0
0 0 0 0 27.6 0
0 0 0 0 0 27.6
Shear Modulus GV
42 GPa
Bulk Modulus KV
101 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
98 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
100 GPa
Elastic Anisotropy
1.92
Poisson's Ratio
0.34

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.67 0.00 -0.00
0.00 2.58 -0.00
-0.00 -0.00 2.58
Dielectric Tensor εij (total)
5.25 -0.00 0.00
-0.00 6.74 -0.00
0.00 -0.00 6.73
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.61
Polycrystalline dielectric constant εpoly
(total)
6.24
Refractive Index n
1.62
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
24
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: Co F
Final Energy/Atom
-5.0821 eV
Corrected Energy
-34.2404 eV
-34.2404 eV = -30.4924 eV (uncorrected energy) - 3.7480 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 14144
  • 98785
  • 98786
  • 53987
  • 26604
  • 9167
  • 73460
  • 280604

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)