material

CrF3

ID:

mp-560338

DOI:

10.17188/1271415


Tags: Chromium fluoride

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
-3.037 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
3.56 g/cm3

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

Decomposes To
Stable
Band Gap
2.838 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
R3c [167]
Hall
-R 3 2"c
Point Group
3m
Crystal System
trigonal
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]
Au (mp-81) <1 1 1> <0 0 1> 0.000 90.5
Cu (mp-30) <1 1 1> <0 0 1> 0.000 22.6
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.000 158.4
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.001 203.6
Mg (mp-153) <0 0 1> <0 0 1> 0.001 271.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.003 158.4
GaP (mp-2490) <1 1 1> <0 0 1> 0.003 158.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.004 158.4
Ag (mp-124) <1 1 1> <0 0 1> 0.005 90.5
BN (mp-984) <0 0 1> <0 0 1> 0.006 203.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.006 271.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.006 271.5
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.007 67.9
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.007 271.5
C (mp-48) <0 0 1> <0 0 1> 0.012 67.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.014 22.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.014 67.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.014 67.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.016 67.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.017 67.9
SiC (mp-11714) <1 1 1> <1 0 0> 0.021 276.0
GaSb (mp-1156) <1 1 1> <0 0 1> 0.022 67.9
Ag (mp-124) <1 0 0> <0 0 1> 0.022 362.0
CdSe (mp-2691) <1 1 1> <0 0 1> 0.029 67.9
Au (mp-81) <1 0 0> <0 0 1> 0.031 362.0
TePb (mp-19717) <1 1 1> <0 0 1> 0.031 294.1
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.034 239.0
Mg (mp-153) <1 0 1> <0 0 1> 0.034 316.7
SiC (mp-8062) <1 1 1> <0 0 1> 0.035 294.1
AlN (mp-661) <0 0 1> <0 0 1> 0.037 158.4
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.042 294.1
Si (mp-149) <1 1 1> <0 0 1> 0.045 158.4
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.047 158.4
Cu (mp-30) <1 0 0> <1 0 0> 0.050 207.0
CdS (mp-672) <0 0 1> <0 0 1> 0.060 203.6
C (mp-66) <1 1 1> <0 0 1> 0.061 22.6
SiC (mp-11714) <1 1 0> <0 0 1> 0.061 271.5
TiO2 (mp-390) <1 1 1> <1 0 0> 0.066 276.0
Te2W (mp-22693) <0 1 0> <0 0 1> 0.066 271.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.067 22.6
GaN (mp-804) <0 0 1> <0 0 1> 0.068 271.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.071 203.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.072 90.5
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.073 67.9
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.074 339.4
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.074 207.0
C (mp-66) <1 1 0> <0 0 1> 0.076 90.5
Si (mp-149) <1 1 0> <0 0 1> 0.078 339.4
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.078 339.4
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.078 271.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
78 -14 35 -30 -0 0
-14 78 35 30 0 0
35 35 110 -0 -0 0
-30 30 -0 63 0 0
-0 0 -0 0 63 -30
0 0 0 0 -30 46
Compliance Tensor Sij (10-12Pa-1)
19.7 3.8 -7.4 7.7 0 0
3.8 19.7 -7.4 -7.7 0 0
-7.4 -7.4 13.7 0 0 0
7.7 -7.7 0 23.3 0 0
0 0 0 0 23.3 15.4
0 0 0 0 15.4 31.9
Shear Modulus GV
48 GPa
Bulk Modulus KV
42 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
32 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
37 GPa
Elastic Anisotropy
3.26
Poisson's Ratio
0.11

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
28
U Values
Cr: 3.7 eV
Pseudopotentials
VASP PAW: Cr_pv F
Final Energy/Atom
-6.0092 eV
Corrected Energy
-52.0997 eV
-52.0997 eV = -48.0737 eV (uncorrected energy) - 4.0260 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 59968
  • 59969
  • 59970
  • 59971
  • 25828
  • 59973
  • 31828
  • 59972
  • 59966
  • 59967
User remarks:
  • DEPRECATED
  • SEVERE BUG IN ICSD CONVERSION

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)