material

BF3

ID:

mp-558149

DOI:

10.17188/1270184


Tags: Boron fluoride - gamma

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
-3.131 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
1.81 g/cm3

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

Decomposes To
Stable
Band Gap
8.142 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
P21/c [14]
Hall
-P 2ybc
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 ↑ ↓

  • 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]
C (mp-66) <1 1 0> <1 0 1> 0.000 144.2
CdS (mp-672) <1 1 1> <0 0 1> 0.001 207.5
ZnO (mp-2133) <0 0 1> <0 1 0> 0.002 347.8
BN (mp-984) <1 0 0> <0 1 0> 0.002 173.9
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.003 276.6
SiC (mp-11714) <1 0 0> <0 1 0> 0.003 313.0
BN (mp-984) <1 0 1> <0 1 0> 0.003 243.4
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.003 207.5
GaSe (mp-1943) <0 0 1> <0 1 0> 0.004 313.0
GaN (mp-804) <1 1 1> <0 1 0> 0.005 278.2
Au (mp-81) <1 1 0> <0 1 0> 0.005 173.9
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.006 276.6
BN (mp-984) <0 0 1> <0 1 0> 0.006 243.4
TiO2 (mp-390) <0 0 1> <0 1 0> 0.007 173.9
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.007 104.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.007 207.5
Cu (mp-30) <1 0 0> <0 1 0> 0.007 104.3
GaN (mp-804) <1 0 1> <0 1 0> 0.008 173.9
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.009 173.9
Mg (mp-153) <0 0 1> <0 1 0> 0.009 347.8
Ag (mp-124) <1 1 0> <0 1 0> 0.009 173.9
YAlO3 (mp-3792) <1 0 1> <0 1 0> 0.009 347.8
KCl (mp-23193) <1 0 0> <0 0 1> 0.009 207.5
WS2 (mp-224) <1 0 0> <0 0 1> 0.010 138.3
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.010 173.9
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.010 173.9
Ni (mp-23) <1 0 0> <0 0 1> 0.011 207.5
MgO (mp-1265) <1 1 1> <0 1 0> 0.012 313.0
ZrO2 (mp-2858) <1 1 -1> <0 1 0> 0.012 139.1
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.012 69.6
WS2 (mp-224) <1 0 1> <0 0 1> 0.012 138.3
AlN (mp-661) <1 0 0> <0 1 0> 0.012 313.0
MgO (mp-1265) <1 0 0> <0 0 1> 0.012 276.6
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.013 112.9
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.013 207.5
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.014 138.3
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.014 347.8
GdScO3 (mp-5690) <0 1 1> <0 1 0> 0.015 278.2
TiO2 (mp-390) <1 0 1> <0 1 0> 0.016 243.4
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.016 276.6
C (mp-48) <1 0 0> <0 1 0> 0.017 173.9
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 1 0> 0.017 104.3
AlN (mp-661) <1 0 1> <0 1 1> 0.017 309.6
Mg (mp-153) <1 0 1> <0 1 0> 0.018 173.9
Al (mp-134) <1 1 1> <0 0 1> 0.018 138.3
Mg (mp-153) <1 1 1> <0 1 0> 0.019 278.2
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.019 313.0
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.019 313.0
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.019 347.8
CdS (mp-672) <1 0 0> <0 1 0> 0.019 173.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
14 -1 3 0 -2 0
-1 14 4 0 0 0
3 4 8 0 1 0
0 0 0 3 0 -1
-2 0 1 0 3 0
0 0 0 -1 0 0
Compliance Tensor Sij (10-12Pa-1)
90.8 13.9 -43.2 0 64.5 0
13.9 87.6 -47.3 0 4.4 0
-43.2 -47.3 161.6 0 -46.9 0
0 0 0 707.6 0 1546.5
64.5 4.4 -46.9 0 344.7 0
0 0 0 1546.5 0 6154.9
Shear Modulus GV
3 GPa
Bulk Modulus KV
5 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
5 GPa
Elastic Anisotropy
20.99
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: B F
Final Energy/Atom
-5.8659 eV
Corrected Energy
-187.7101 eV
-187.7101 eV = -187.7101 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24783

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)