material

F2

ID:

mp-561203

DOI:

10.17188/1271912


Tags: Fluorine High pressure experimental phase Fluorine - alpha

Material Details

Final Magnetic Moment
-0.001 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
0.000 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
1.65 g/cm3

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

Decomposes To
F2
Band Gap
2.793 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
C2/c [15]
Hall
-C 2yc
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
C (mp-48) <1 0 1> <0 0 1> 178.5
C (mp-48) <1 1 0> <1 1 1> 164.5
AlN (mp-661) <1 0 0> <0 0 1> 156.2
AlN (mp-661) <1 1 1> <1 0 1> 142.2
CeO2 (mp-20194) <1 0 0> <0 0 1> 245.4
GaAs (mp-2534) <1 1 0> <1 1 1> 329.0
SiO2 (mp-6930) <1 0 1> <1 0 0> 100.7
KCl (mp-23193) <1 0 0> <0 0 1> 334.6
KCl (mp-23193) <1 1 0> <1 0 0> 226.6
DyScO3 (mp-31120) <0 0 1> <1 0 0> 125.9
DyScO3 (mp-31120) <0 1 0> <0 0 1> 334.6
InAs (mp-20305) <1 1 1> <0 1 0> 334.0
KTaO3 (mp-3614) <1 1 0> <1 0 0> 201.4
C (mp-48) <0 0 1> <1 0 1> 142.2
C (mp-48) <1 0 0> <0 0 1> 245.4
C (mp-48) <1 1 1> <1 0 -1> 316.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 200.8
LaAlO3 (mp-2920) <1 0 0> <1 0 -1> 284.6
LaAlO3 (mp-2920) <1 1 0> <0 0 1> 245.4
AlN (mp-661) <0 0 1> <0 0 1> 66.9
AlN (mp-661) <1 0 1> <1 0 -1> 189.7
AlN (mp-661) <1 1 0> <1 0 0> 226.6
CeO2 (mp-20194) <1 1 0> <1 0 -1> 284.6
GaAs (mp-2534) <1 0 0> <1 1 0> 341.3
BaF2 (mp-1029) <1 0 0> <0 0 1> 156.2
BaF2 (mp-1029) <1 1 0> <0 0 1> 111.5
InP (mp-20351) <1 0 0> <0 0 1> 111.5
Te2W (mp-22693) <0 0 1> <1 0 0> 176.3
Te2W (mp-22693) <0 1 0> <0 1 0> 208.7
Te2W (mp-22693) <0 1 1> <1 0 0> 226.6
CdWO4 (mp-19387) <0 0 1> <0 0 1> 156.2
CdWO4 (mp-19387) <0 1 0> <0 0 1> 290.0
CdWO4 (mp-19387) <1 0 0> <0 0 1> 156.2
CdWO4 (mp-19387) <1 0 1> <0 0 1> 44.6
CdWO4 (mp-19387) <1 1 1> <1 0 0> 50.4
TePb (mp-19717) <1 0 0> <1 1 -1> 314.2
TePb (mp-19717) <1 1 0> <0 0 1> 245.4
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 219.3
SiO2 (mp-6930) <0 0 1> <1 0 -1> 221.3
SiO2 (mp-6930) <1 0 0> <1 0 -1> 221.3
SiO2 (mp-6930) <1 1 0> <1 0 -1> 94.9
SiO2 (mp-6930) <1 1 1> <0 0 1> 267.7
DyScO3 (mp-31120) <0 1 1> <1 0 1> 106.6
DyScO3 (mp-31120) <1 0 0> <1 0 0> 226.6
DyScO3 (mp-31120) <1 0 1> <0 0 1> 267.7
InAs (mp-20305) <1 0 0> <0 0 1> 111.5
InAs (mp-20305) <1 1 0> <0 0 1> 156.2
ZnSe (mp-1190) <1 0 0> <1 1 0> 341.3
ZnSe (mp-1190) <1 1 0> <1 1 1> 329.0
ZnSe (mp-1190) <1 1 1> <1 1 0> 341.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
6 2 3 0 0 0
2 12 4 0 0 0
3 4 6 0 0 0
0 0 0 4 0 0
0 0 0 0 2 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
232.2 -4.6 -113.2 0 0 -17.3
-4.6 110.6 -61.9 0 0 -82.2
-113.2 -61.9 248.2 0 0 8.4
0 0 0 254.4 -20.1 0
0 0 0 -20.1 540.6 0
-17.3 -82.2 8.4 0 0 2220.3
Shear Modulus GV
2 GPa
Bulk Modulus KV
5 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
5 GPa
Elastic Anisotropy
4.14
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HF (mp-632296) 0.5770 0.000 2
Cl2 (mp-1008394) 0.4765 0.000 1
F (mp-760482) 0.6789 0.000 1
F2 (mp-561203) 0.5851 0.000 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: F
Final Energy/Atom
-1.8820 eV
Corrected Energy
-5.6822 eV
-5.6822 eV = -7.5279 eV (uncorrected energy) + 1.8457 eV (MP Gas Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 16262
  • 426939
Submitted by
User remarks:
  • High pressure experimental phase
  • Fluorine - alpha

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)