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Cr2Br3F

Alexandria ALEX

Alex-ID: agm005688027 · Space group: C2/m (#12)

Basic Information

Formula
Cr2Br3F
Alex-ID
agm005688027
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.50
ų
Cell a
3.5714
Å
Cell b
9.9685
Å
Cell c
10.2799
Å
α angle
110.05
°
β angle
90.00
°
γ angle
100.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Br3F
Cr
4.00 · 33.3%
Br
6.00 · 50.0%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2936
eV/atom
Corrected total energy
-66.8953
eV
Raw total energy
-58.8433
eV

Electronic Structure

Indirect band gap
2.0330
eV
Direct band gap
2.1297
eV
DOS at Fermi level
0.0000
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

AB2C3_2416_spg12

Decomposition

Cr2Br3F

Computed at

2023-08-18 01:14:32.420929

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: agm005688027).

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 agm005688027
data_agm005688027
_cell_length_a     3.57142
_cell_length_b     9.96846
_cell_length_c     10.27986
_cell_angle_alpha  110.04668
_cell_angle_beta   90.00000
_cell_angle_gamma  100.31941
_cell_volume       337.49708
_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
  Cr1 Cr 0.08985 0.17970 0.76225 1.00000
  Cr2 Cr 0.91015 0.82030 0.23775 1.00000
  Cr3 Cr 0.35787 0.71575 0.51258 1.00000
  Cr4 Cr 0.64213 0.28425 0.48742 1.00000
  Br1 Br 0.92561 0.85122 0.68801 1.00000
  Br2 Br 0.07439 0.14878 0.31199 1.00000
  Br3 Br 0.38164 0.76328 0.05025 1.00000
  Br4 Br 0.61836 0.23672 0.94975 1.00000
  Br5 Br 0.22187 0.44374 0.65169 1.00000
  Br6 Br 0.77813 0.55626 0.34831 1.00000
  F1 F 0.57581 0.15163 0.63738 1.00000
  F2 F 0.42419 0.84837 0.36262 1.00000
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