material

BiF5

ID:

mp-27743

DOI:

10.17188/1201931


Tags: Bismuth(V) fluoride

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
Unknown
Formation Energy / Atom
-2.150 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 ↑ ↓

  • 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
144
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

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
3.06 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
3.25 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
4.44 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
4.63 eV
derivative discontinuity
functional
GLLB-SC
1.37 eV

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ICSD IDs
  • 25023

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)