material

BrF3

ID:

mp-23297

DOI:

10.17188/1199403

Warnings: [?]
  1. Large change in c lattice parameter during relaxation.

Tags: Bromine(III) 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
-1.254 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
3.22 g/cm3

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

Decomposes To
Stable
Band Gap
2.158 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
Cmc21 [36]
Hall
C 2c 2
Point Group
mm2
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%)

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]
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.001 243.7
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.001 317.8
MgAl2O4 (mp-3536) <1 1 1> <0 1 1> 0.001 116.0
LiF (mp-1138) <1 1 1> <0 1 1> 0.001 58.0
C (mp-48) <1 1 0> <1 0 1> 0.001 66.6
SiO2 (mp-6930) <0 0 1> <0 1 1> 0.001 174.1
GaP (mp-2490) <1 0 0> <1 0 0> 0.002 243.7
GaN (mp-804) <0 0 1> <0 1 1> 0.002 116.0
NdGaO3 (mp-3196) <1 1 1> <0 0 1> 0.002 136.2
PbSe (mp-2201) <1 0 0> <1 0 0> 0.002 194.9
BN (mp-984) <0 0 1> <0 1 1> 0.002 174.1
AlN (mp-661) <1 1 1> <0 0 1> 0.003 227.0
GaP (mp-2490) <1 1 1> <0 0 1> 0.003 317.8
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.003 317.8
WSe2 (mp-1821) <0 0 1> <0 1 1> 0.003 58.0
MoSe2 (mp-1634) <0 0 1> <0 1 1> 0.003 58.0
WSe2 (mp-1821) <1 1 0> <0 1 1> 0.004 174.1
MoSe2 (mp-1634) <1 1 1> <0 1 0> 0.004 180.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.004 194.9
BN (mp-984) <1 1 1> <1 1 1> 0.004 303.1
SiC (mp-8062) <1 1 0> <0 1 0> 0.005 108.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.005 146.2
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.005 227.0
CdSe (mp-2691) <1 1 0> <0 1 0> 0.005 108.4
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.006 108.4
SiC (mp-11714) <1 0 0> <0 1 0> 0.006 253.0
InAs (mp-20305) <1 1 0> <0 1 0> 0.006 108.4
GaSb (mp-1156) <1 1 0> <0 1 0> 0.006 108.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.006 194.9
WS2 (mp-224) <0 0 1> <0 1 1> 0.006 116.0
MoS2 (mp-1434) <0 0 1> <0 1 1> 0.007 116.0
SiC (mp-7631) <0 0 1> <1 0 0> 0.007 292.4
C (mp-48) <0 0 1> <0 1 0> 0.007 253.0
SiC (mp-11714) <0 0 1> <1 0 0> 0.008 292.4
Ni (mp-23) <1 1 0> <0 1 1> 0.008 174.1
PbSe (mp-2201) <1 1 0> <0 1 0> 0.008 108.4
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.009 227.0
Ga2O3 (mp-886) <1 1 0> <0 1 1> 0.010 290.1
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.010 133.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.010 227.0
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.010 303.4
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.011 181.6
WSe2 (mp-1821) <1 1 1> <0 1 1> 0.012 174.1
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.012 227.0
CaCO3 (mp-3953) <1 0 0> <0 1 1> 0.012 174.1
GaSe (mp-1943) <0 0 1> <0 1 1> 0.012 174.1
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.013 361.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.013 194.9
Ni (mp-23) <1 0 0> <0 0 1> 0.013 181.6
Ag (mp-124) <1 0 0> <0 0 1> 0.013 136.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
21 7 4 0 0 0
7 13 1 0 0 0
4 1 11 0 0 0
0 0 0 1 0 0
0 0 0 0 3 0
0 0 0 0 0 6
Compliance Tensor Sij (10-12Pa-1)
62.3 -32.5 -22.5 0 0 0
-32.5 92.4 5.1 0 0 0
-22.5 5.1 100.7 0 0 0
0 0 0 803.2 0 0
0 0 0 0 333 0
0 0 0 0 0 175.1
Shear Modulus GV
4 GPa
Bulk Modulus KV
8 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
7 GPa
Elastic Anisotropy
2.43
Poisson's Ratio
0.29

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.01475 0.00000
0.00000 0.00000 0.00000 -0.00376 0.00000 0.00000
0.02671 -0.10336 -1.05624 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
1.05624 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.55 -0.53 0.00
-0.53 2.20 -0.00
-0.00 0.00 3.44
Dielectric Tensor εij (total)
4.39 -1.57 0.01
-1.57 3.36 -0.01
0.01 -0.01 19.16
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.73
Polycrystalline dielectric constant εpoly
(total)
8.97
Refractive Index n
1.65
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: F Br
Final Energy/Atom
-2.7266 eV
Corrected Energy
-21.8129 eV
-21.8129 eV = -21.8129 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 31689
  • 39441

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)