material

BiF5

ID:

mp-27743

DOI:

10.17188/1201931


Tags: Bismuth(V) fluoride High pressure experimental phase

Material Details

Final Magnetic Moment
-0.000 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-2.147 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
4.85 g/cm3

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

Decomposes To
Stable
Band Gap
1.814 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
I4/m [87]
Hall
-I 4
Point Group
4/m
Crystal System
tetragonal

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.000 239.2
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.000 191.3
Si (mp-149) <1 0 0> <0 0 1> 0.000 239.2
InAs (mp-20305) <1 0 0> <0 0 1> 0.000 191.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.000 95.7
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.000 282.6
Ge (mp-32) <1 1 0> <1 0 1> 0.001 282.6
BN (mp-984) <1 1 1> <1 0 0> 0.001 271.1
CdSe (mp-2691) <1 0 0> <0 0 1> 0.002 191.3
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.002 191.3
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.003 241.0
GaSb (mp-1156) <1 0 0> <0 0 1> 0.003 191.3
GaAs (mp-2534) <1 1 0> <1 0 1> 0.004 282.6
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.004 241.0
Mg (mp-153) <1 1 1> <0 0 1> 0.005 239.2
PbSe (mp-2201) <1 0 0> <0 0 1> 0.005 191.3
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.006 213.0
GaP (mp-2490) <1 0 0> <0 0 1> 0.006 239.2
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.007 282.6
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.007 169.6
Cu (mp-30) <1 0 0> <0 0 1> 0.007 239.2
TiO2 (mp-390) <0 0 1> <0 0 1> 0.007 191.3
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.008 143.5
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.009 239.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.010 191.3
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.011 226.1
Ni (mp-23) <1 0 0> <1 0 1> 0.012 169.6
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.013 169.6
BN (mp-984) <1 1 0> <1 1 0> 0.013 170.4
LiF (mp-1138) <1 0 0> <1 0 1> 0.013 169.6
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.014 170.4
GdScO3 (mp-5690) <1 1 1> <1 1 0> 0.014 213.0
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.016 143.5
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.016 239.2
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.019 210.8
CdS (mp-672) <1 1 0> <1 0 0> 0.019 150.6
C (mp-48) <1 0 0> <1 0 0> 0.019 210.8
ZnO (mp-2133) <1 0 1> <1 1 0> 0.020 298.2
CdS (mp-672) <1 1 1> <1 1 0> 0.023 255.6
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.024 241.0
SiC (mp-8062) <1 1 1> <1 0 0> 0.025 301.2
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.026 239.2
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.027 340.8
C (mp-66) <1 1 1> <1 0 0> 0.030 241.0
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.030 127.8
AlN (mp-661) <1 0 1> <1 0 0> 0.030 210.8
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.030 191.3
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.031 213.0
C (mp-66) <1 1 0> <1 0 1> 0.031 282.6
SiC (mp-7631) <0 0 1> <1 0 0> 0.031 150.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
181 2 2 0 -0 0
2 9 2 -0 -0 -0
2 2 9 0 -0 0
0 -0 0 5 0 -0
-0 -0 -0 0 6 0
0 -0 0 -0 0 6
Compliance Tensor Sij (10-12Pa-1)
5.6 -1.2 -1.2 0 0 0
-1.2 108.5 -17.1 0.7 0 0
-1.2 -17.1 108.5 -0.7 0 0
0 0.7 -0.7 221 0 0
0 0 0 0 167.7 0
0 0 0 0 0 167.7
Shear Modulus GV
16 GPa
Bulk Modulus KV
24 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
12.57
Poisson's Ratio
0.20

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AsN2F7 (mp-685810) 0.5053 0.000 3
W(OF)2 (mp-764365) 0.5627 0.001 3
TaOF3 (mp-677065) 0.5647 0.283 3
WOF4 (mp-540636) 0.4318 0.011 3
ReNF6 (mp-28012) 0.5221 0.228 3
AsS2NF6 (mp-8500) 0.4679 0.020 4
CSNF5 (mp-562018) 0.4701 0.462 4
SbCNCl6 (mp-570727) 0.5152 0.076 4
SbS2NF6 (mp-12368) 0.4600 0.004 4
SbN(OF3)2 (mp-1078298) 0.5139 0.000 4
NpF5 (mp-1024969) 0.1918 0.000 2
SnF4 (mp-2706) 0.4366 0.000 2
UF5 (mp-1852) 0.2426 0.000 2
UO5 (mp-1072461) 0.3209 0.579 2
PbF4 (mp-341) 0.4339 0.000 2
Sb2RuC6(OF2)6 (mp-6891) 0.6379 0.091 5
Sb2OsC6(OF2)6 (mp-6880) 0.6378 0.077 5
K4Na2FeH3F12 (mp-743629) 0.6630 0.028 5
ZnAs2C12(NF)12 (mp-555971) 0.6541 0.321 5
FeSb2C6(OF2)6 (mp-19466) 0.6469 0.302 5
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 Bi
Final Energy/Atom
-3.9806 eV
Corrected Energy
-23.8837 eV
-23.8837 eV = -23.8837 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 25023
Submitted by
User remarks:
  • Bismuth(V) fluoride
  • High pressure experimental phase

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)