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Re(BrF)2

Alexandria ALEX

Alex-ID: agm080331971 · Space group: Pm-3 (#200)

Alexandria Database API

Basic Information

Formula
Re(BrF)2
Alex-ID
agm080331971
Elements
3
Sites
30
Space group
Pm-3 (#200)
Crystal system
cubic
Volume
937.37
ų
Cell a
9.7867
Å
Cell b
9.7867
Å
Cell c
9.7867
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re(BrF)2
Re
6.00 · 20.0%
Br
12.00 · 40.0%
F
12.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3270
eV/atom
Corrected total energy
-151.6209
eV
Raw total energy
-151.6209
eV

Electronic Structure

Indirect band gap
1.0684
eV
Direct band gap
1.0702
eV
DOS at Fermi level
-0.2426
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_7328_spg200

Decomposition

Re(BrF)2

Computed at

2025-02-25 10:16:10

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080331971).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm080331971
data_agm080331971
_cell_length_a     9.78670
_cell_length_b     9.78670
_cell_length_c     9.78670
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       937.36606
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Re1 Re 0.38253 0.00000 0.50000 1.00000
  Re2 Re 0.61747 0.00000 0.50000 1.00000
  Re3 Re 0.50000 0.38253 0.00000 1.00000
  Re4 Re 0.50000 0.61747 0.00000 1.00000
  Re5 Re 0.00000 0.50000 0.38253 1.00000
  Re6 Re 0.00000 0.50000 0.61747 1.00000
  Br1 Br 0.67931 0.00000 0.73923 1.00000
  Br2 Br 0.32069 0.00000 0.73923 1.00000
  Br3 Br 0.32069 0.00000 0.26077 1.00000
  Br4 Br 0.67931 0.00000 0.26077 1.00000
  Br5 Br 0.73923 0.67931 0.00000 1.00000
  Br6 Br 0.73923 0.32069 0.00000 1.00000
  Br7 Br 0.26077 0.32069 0.00000 1.00000
  Br8 Br 0.26077 0.67931 0.00000 1.00000
  Br9 Br 0.00000 0.73923 0.67931 1.00000
  Br10 Br 0.00000 0.73923 0.32069 1.00000
  Br11 Br 0.00000 0.26077 0.32069 1.00000
  Br12 Br 0.00000 0.26077 0.67931 1.00000
  F1 F 0.50000 0.64416 0.19113 1.00000
  F2 F 0.50000 0.35584 0.19113 1.00000
  F3 F 0.50000 0.64416 0.80887 1.00000
  F4 F 0.50000 0.35584 0.80887 1.00000
  F5 F 0.19113 0.50000 0.64416 1.00000
  F6 F 0.19113 0.50000 0.35584 1.00000
  F7 F 0.80887 0.50000 0.64416 1.00000
  F8 F 0.80887 0.50000 0.35584 1.00000
  F9 F 0.64416 0.19113 0.50000 1.00000
  F10 F 0.35584 0.19113 0.50000 1.00000
  F11 F 0.64416 0.80887 0.50000 1.00000
  F12 F 0.35584 0.80887 0.50000 1.00000
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