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Sr2BrF3

Alexandria ALEX

Alex-ID: agm005806752 · Space group: C2/m (#12)

Basic Information

Formula
Sr2BrF3
Alex-ID
agm005806752
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.33
ų
Cell a
4.0790
Å
Cell b
7.7317
Å
Cell c
9.3346
Å
α angle
113.61
°
β angle
90.00
°
γ angle
105.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2BrF3
Sr
4.00 · 33.3%
Br
2.00 · 16.7%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0606
eV/atom
Formation energy
-3.6712
eV/atom
Corrected total energy
-62.6810
eV
Raw total energy
-62.6810
eV

Electronic Structure

Indirect band gap
4.4620
eV
Direct band gap
4.5100
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6_spg12

Decomposition

SrBrF SrF2

Computed at

2023-08-17 19:25:19.697652

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: agm005806752).

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 agm005806752
data_agm005806752
_cell_length_a     4.07901
_cell_length_b     7.73173
_cell_length_c     9.33457
_cell_angle_alpha  113.60935
_cell_angle_beta   89.99998
_cell_angle_gamma  105.29466
_cell_volume       258.33086
_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
  Sr1 Sr 0.49592 0.99184 0.78617 1.00000
  Sr2 Sr 0.50408 0.00816 0.21383 1.00000
  Sr3 Sr 0.83017 0.66035 0.39585 1.00000
  Sr4 Sr 0.16983 0.33965 0.60415 1.00000
  Br1 Br 0.86857 0.73714 0.92017 1.00000
  Br2 Br 0.13143 0.26286 0.07983 1.00000
  F1 F 0.32736 0.65472 0.56975 1.00000
  F2 F 0.98186 0.96372 0.64211 1.00000
  F3 F 0.62805 0.25611 0.70443 1.00000
  F4 F 0.37195 0.74389 0.29557 1.00000
  F5 F 0.01814 0.03628 0.35789 1.00000
  F6 F 0.67264 0.34528 0.43025 1.00000
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