material

CuF2

ID:

mp-1229

DOI:

10.17188/1188688


Tags: Copper fluoride

Material Details

Final Magnetic Moment
2.000 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
-1.815 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
4.75 g/cm3

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

Decomposes To
Stable
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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

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]
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.004 125.1
SiC (mp-8062) <1 0 0> <0 1 1> 0.004 173.1
Ni (mp-23) <1 1 1> <1 1 0> 0.005 234.9
Te2Mo (mp-602) <1 1 0> <1 0 1> 0.005 282.5
DyScO3 (mp-31120) <1 1 1> <0 1 1> 0.005 281.3
SiC (mp-7631) <1 0 0> <1 0 1> 0.006 141.3
YVO4 (mp-19133) <1 1 0> <0 1 0> 0.007 261.4
LaF3 (mp-905) <1 0 0> <0 1 0> 0.007 107.6
ZnO (mp-2133) <1 0 1> <0 1 0> 0.009 138.4
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.010 167.5
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.011 167.5
TePb (mp-19717) <1 1 0> <0 0 1> 0.011 60.9
GaSe (mp-1943) <0 0 1> <0 1 1> 0.013 151.5
NaCl (mp-22862) <1 1 1> <1 0 0> 0.014 225.2
NaCl (mp-22862) <1 1 0> <0 0 1> 0.014 45.7
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.015 175.1
BN (mp-984) <1 1 0> <0 1 0> 0.018 199.9
Cu (mp-30) <1 1 0> <0 0 1> 0.018 167.5
TiO2 (mp-2657) <0 0 1> <1 0 -1> 0.019 21.6
Ag (mp-124) <1 0 0> <1 0 -1> 0.019 86.5
Mg (mp-153) <1 1 1> <1 0 0> 0.021 150.1
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.021 125.1
TbScO3 (mp-31119) <1 1 1> <0 1 1> 0.022 281.3
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.023 175.1
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.024 45.7
Te2Mo (mp-602) <1 1 1> <1 0 1> 0.025 282.5
Au (mp-81) <1 0 0> <1 0 -1> 0.026 86.5
ZrO2 (mp-2858) <0 1 1> <0 1 1> 0.028 194.7
TiO2 (mp-390) <1 1 0> <0 1 1> 0.028 259.7
PbSe (mp-2201) <1 0 0> <1 0 -1> 0.028 194.7
Ga2O3 (mp-886) <0 1 0> <0 1 0> 0.030 215.3
MgO (mp-1265) <1 1 1> <0 1 1> 0.034 346.2
GaP (mp-2490) <1 0 0> <1 0 0> 0.036 150.1
WSe2 (mp-1821) <1 0 1> <0 1 0> 0.039 153.8
SiC (mp-7631) <1 1 1> <0 0 1> 0.039 243.6
GaSb (mp-1156) <1 0 0> <1 0 -1> 0.040 194.7
Te2Mo (mp-602) <0 0 1> <1 1 -1> 0.040 132.7
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.042 60.9
Fe2O3 (mp-24972) <1 0 0> <0 1 1> 0.043 281.3
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.044 138.4
SiC (mp-7631) <1 0 1> <1 0 1> 0.044 141.3
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.044 319.7
Al (mp-134) <1 1 0> <0 0 1> 0.044 45.7
InP (mp-20351) <1 0 0> <1 0 -1> 0.045 281.2
AlN (mp-661) <1 0 0> <1 0 1> 0.048 141.3
TiO2 (mp-390) <0 0 1> <1 1 1> 0.050 115.6
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.052 115.6
CdSe (mp-2691) <1 0 0> <1 0 -1> 0.052 194.7
C (mp-48) <0 0 1> <1 1 0> 0.053 58.7
LaAlO3 (mp-2920) <1 0 0> <0 1 1> 0.055 216.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
122 78 72 0 21 0
78 106 58 0 9 0
72 58 91 0 32 0
0 0 0 29 0 8
21 9 32 0 18 0
0 0 0 8 0 64
Compliance Tensor Sij (10-12Pa-1)
20 -10 -8.3 0 -3.4 0
-10 24.4 -18.7 0 31.6 0
-8.3 -18.7 57.6 0 -81.2 0
0 0 0 36.4 0 -4.8
-3.4 31.6 -81.2 0 183.4 0
0 0 0 -4.8 0 16.3
Shear Modulus GV
29 GPa
Bulk Modulus KV
82 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
35 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
59 GPa
Elastic Anisotropy
8.74
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: F Cu_pv
Final Energy/Atom
-4.1284 eV
Corrected Energy
-24.7705 eV
-24.7705 eV = -24.7705 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 6024
  • 26576
  • 71833
  • 9788
  • 9789
  • 9790

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)