Navigation

HEAS Data Platform · Materials Science Database

Cu2Br3F

Alexandria ALEX

Alex-ID: agm005688022 · Space group: C2/m (#12)

Basic Information

Formula
Cu2Br3F
Alex-ID
agm005688022
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.24
ų
Cell a
3.3694
Å
Cell b
9.8060
Å
Cell c
9.4354
Å
α angle
83.85
°
β angle
79.71
°
γ angle
80.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Br3F
Cu
4.00 · 33.3%
Br
6.00 · 50.0%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-0.6100
eV/atom
Corrected total energy
-36.8384
eV
Raw total energy
-36.8384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0782
eV
DOS at Fermi level
7.1894
Total magnetisation
0.7888
μB

Additional Information

Prototype ID

AB2C3_2417_spg12

Decomposition

CuBr2 CuF2

Computed at

2023-08-17 22:02:01.053521

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: agm005688022).

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 agm005688022
data_agm005688022
_cell_length_a     3.36937
_cell_length_b     9.80601
_cell_length_c     9.43543
_cell_angle_alpha  83.85268
_cell_angle_beta   79.71477
_cell_angle_gamma  80.10721
_cell_volume       301.23601
_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
  Cu1 Cu 0.86330 0.35960 0.91381 1.00000
  Cu2 Cu 0.13670 0.64040 0.08619 1.00000
  Cu3 Cu 0.58909 0.17589 0.64594 1.00000
  Cu4 Cu 0.41091 0.82411 0.35406 1.00000
  Br1 Br 0.07013 0.06139 0.79836 1.00000
  Br2 Br 0.92987 0.93861 0.20164 1.00000
  Br3 Br 0.71998 0.66386 0.89618 1.00000
  Br4 Br 0.28002 0.33614 0.10382 1.00000
  Br5 Br 0.86313 0.74776 0.52598 1.00000
  Br6 Br 0.13687 0.25224 0.47402 1.00000
  F1 F 0.42529 0.36212 0.78731 1.00000
  F2 F 0.57471 0.63788 0.21269 1.00000
Get direct link