material

BrF3

ID:

mp-23297

DOI:

10.17188/1199403

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

Tags: High pressure experimental phase 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
Non-magnetic
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 ↑ ↓

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]
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)
1.05624 0.00488 0.02067 -0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00488
0.00000 0.00000 0.00000 0.00000 0.02067 -0.00000
Piezoelectric Modulus ‖eijmax
1.05645 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.43 0.00 0.00
0.00 2.59 -0.00
0.00 -0.00 3.27
Dielectric Tensor εij (total)
19.30 0.00 0.00
0.00 3.35 -0.00
0.00 -0.00 4.36
Polycrystalline dielectric constant εpoly
(electronic contribution)
1.02
Polycrystalline dielectric constant εpoly
(total)
1.02
Refractive Index n
1.01
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
PNO (mp-675742) 0.7435 1.511 3
AuBrF6 (mp-30159) 0.6072 0.000 3
Pd(SeCl3)2 (mp-28175) 0.6653 0.000 3
TeAuCl7 (mp-28330) 0.6795 0.000 3
P2RhClF6 (mp-559115) 0.7110 0.000 4
CaMg(SiO)2 (mp-554198) 0.7007 0.476 4
IClOF (mp-558330) 0.5090 0.000 4
Sr2Zn(HO)6 (mp-723483) 0.7032 0.608 4
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 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
  • 39441
  • 31689
Submitted by
User remarks:
  • High pressure experimental phase
  • Bromine(III) fluoride

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)