material

CoF3

ID:

mp-559435

DOI:

10.17188/1270860


Tags: Cobalt(III) fluoride

Material Details

Final Magnetic Moment
12.000 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
-2.155 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.016 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
3.37 g/cm3

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

Decomposes To
CoF3
Band Gap
0.000 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
3m
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]
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.001 189.0
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.001 133.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.002 231.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.002 189.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.002 133.7
BN (mp-984) <1 1 0> <1 1 0> 0.003 168.0
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.005 168.0
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.012 77.2
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.014 282.2
SiC (mp-7631) <1 0 1> <1 0 0> 0.015 237.6
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.018 63.0
Ge (mp-32) <1 1 0> <1 1 0> 0.019 189.0
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.020 42.0
Ge (mp-32) <1 0 0> <1 0 0> 0.022 133.7
Si (mp-149) <1 1 0> <1 1 0> 0.023 42.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.023 29.7
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.026 311.9
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.026 311.9
Si (mp-149) <1 0 0> <1 0 0> 0.027 29.7
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.029 282.2
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.032 63.0
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.032 311.9
Te2W (mp-22693) <1 0 0> <1 1 0> 0.040 294.0
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.041 222.8
BN (mp-984) <0 0 1> <1 1 1> 0.041 102.9
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.042 222.8
Cu (mp-30) <1 1 0> <1 1 0> 0.043 168.0
LaF3 (mp-905) <0 0 1> <1 1 1> 0.049 180.1
Cu (mp-30) <1 0 0> <1 0 0> 0.049 118.8
GaAs (mp-2534) <1 1 0> <1 1 0> 0.054 189.0
AlN (mp-661) <0 0 1> <1 1 1> 0.061 25.7
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.062 282.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.063 133.7
TiO2 (mp-390) <1 1 1> <1 0 0> 0.064 163.4
InSb (mp-20012) <1 1 1> <1 1 1> 0.072 77.2
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.073 84.0
InSb (mp-20012) <1 1 0> <1 1 0> 0.076 63.0
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.080 294.0
Ni (mp-23) <1 1 0> <1 1 0> 0.080 189.0
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.082 252.5
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.086 189.0
CdTe (mp-406) <1 1 1> <1 1 1> 0.087 77.2
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.088 231.0
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.091 297.0
CdTe (mp-406) <1 1 0> <1 1 0> 0.092 63.0
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.093 25.7
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.096 189.0
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.099 315.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.099 133.7
GdScO3 (mp-5690) <0 1 0> <1 1 1> 0.108 308.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
226 30 30 0 0 0
30 226 30 0 0 0
30 30 226 0 0 0
0 0 0 28 0 0
0 0 0 0 28 0
0 0 0 0 0 28
Compliance Tensor Sij (10-12Pa-1)
4.6 -0.5 -0.5 0 0 0
-0.5 4.6 -0.5 0 0 0
-0.5 -0.5 4.6 0 0 0
0 0 0 36 0 0
0 0 0 0 36 0
0 0 0 0 0 36
Shear Modulus GV
56 GPa
Bulk Modulus KV
95 GPa
Shear Modulus GR
39 GPa
Bulk Modulus KR
95 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
95 GPa
Elastic Anisotropy
2.18
Poisson's Ratio
0.29

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: F Co
Final Energy/Atom
-4.5291 eV
Corrected Energy
-59.9718 eV
-59.9718 eV = -54.3498 eV (uncorrected energy) - 5.6220 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 29133

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)