material

CrF5

ID:

mp-639662

DOI:

10.17188/1279845


Tags: Chromium(V) fluoride

Material Details

Final Magnetic Moment
4.000 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
-2.330 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
2.84 g/cm3

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

Decomposes To
Stable
Band Gap
1.358 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
Pbcm [57]
Hall
-P 2c 2b
Point Group
mmm
Crystal System
orthorhombic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.001 301.2
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.001 134.4
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.001 215.2
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.001 224.4
SiC (mp-7631) <1 1 1> <1 0 0> 0.001 244.8
Ag (mp-124) <1 1 0> <0 1 0> 0.002 268.8
SiC (mp-7631) <1 1 0> <1 0 0> 0.002 244.8
BN (mp-984) <1 1 0> <1 0 1> 0.002 299.3
SiC (mp-8062) <1 1 0> <1 0 0> 0.003 244.8
TiO2 (mp-390) <1 0 0> <1 0 1> 0.003 74.8
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.004 183.6
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.005 299.3
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.005 183.6
Au (mp-81) <1 0 0> <0 1 1> 0.006 310.6
Ag (mp-124) <1 0 0> <0 1 1> 0.006 310.6
NaCl (mp-22862) <1 1 1> <0 1 0> 0.006 224.0
C (mp-48) <1 0 1> <1 0 1> 0.006 299.3
Au (mp-81) <1 1 0> <0 1 0> 0.007 268.8
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.008 174.4
GaN (mp-804) <0 0 1> <0 0 1> 0.008 215.2
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.009 149.6
PbSe (mp-2201) <1 0 0> <0 1 1> 0.009 310.6
ZnO (mp-2133) <1 0 0> <0 1 0> 0.009 313.6
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.009 61.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.010 215.2
BN (mp-984) <1 0 1> <0 1 0> 0.010 179.2
MgF2 (mp-1249) <1 0 0> <0 1 1> 0.010 186.4
AlN (mp-661) <1 1 0> <1 0 0> 0.010 244.8
AlN (mp-661) <1 0 0> <0 0 1> 0.010 172.1
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.011 43.0
Cu (mp-30) <1 0 0> <1 0 1> 0.011 299.3
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.011 258.2
GaSb (mp-1156) <1 0 0> <0 1 1> 0.012 310.6
TeO2 (mp-2125) <0 1 1> <0 1 0> 0.012 224.0
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.012 344.3
BaF2 (mp-1029) <1 0 0> <0 1 1> 0.012 310.6
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.013 61.2
Ni (mp-23) <1 0 0> <1 0 0> 0.013 61.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.013 244.8
ZnO (mp-2133) <1 0 1> <0 0 1> 0.013 215.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.013 244.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.014 244.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.014 129.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.014 301.2
CdSe (mp-2691) <1 0 0> <0 1 1> 0.014 310.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.014 61.2
ZnSe (mp-1190) <1 1 1> <0 1 0> 0.014 224.0
CsI (mp-614603) <1 0 0> <1 0 0> 0.015 61.2
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.016 129.1
GaN (mp-804) <1 1 1> <0 1 1> 0.017 62.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
8 4 5 0 0 0
4 8 7 0 0 0
5 7 36 0 0 0
0 0 0 4 0 0
0 0 0 0 6 0
0 0 0 0 0 4
Compliance Tensor Sij (10-12Pa-1)
196.1 -102.3 -6.7 0 0 0
-102.3 198.7 -23.4 0 0 0
-6.7 -23.4 33.2 0 0 0
0 0 0 223.7 0 0
0 0 0 0 172.6 0
0 0 0 0 0 245
Shear Modulus GV
5 GPa
Bulk Modulus KV
9 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
8 GPa
Elastic Anisotropy
2.79
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
8
U Values
Cr: 3.7 eV
Pseudopotentials
VASP PAW: Cr_pv F
Final Energy/Atom
-4.7849 eV
Corrected Energy
-122.8891 eV
-122.8891 eV = -114.8371 eV (uncorrected energy) - 8.0520 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 419661

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)