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Fe2CuBr8

Alexandria ALEX

Alex-ID: agm033370277 · Space group: P-1 (#2)

Basic Information

Formula
Fe2CuBr8
Alex-ID
agm033370277
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
480.21
ų
Cell a
5.6702
Å
Cell b
7.9985
Å
Cell c
11.4906
Å
α angle
107.25
°
β angle
82.93
°
γ angle
104.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2CuBr8
Fe
2.00 · 18.2%
Cu
1.00 · 9.1%
Br
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-0.3840
eV/atom
Corrected total energy
-38.6918
eV
Raw total energy
-38.6918
eV

Electronic Structure

Indirect band gap
0.3934
eV
Direct band gap
0.4001
eV
DOS at Fermi level
-0.1210
Total magnetisation
9.0527
μB

Additional Information

Prototype ID

AB2C8_125_spg12

Decomposition

FeBr3 FeCuBr4 Br

Computed at

2024-10-04 11:01:27.103423

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: agm033370277).

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 agm033370277
data_agm033370277
_cell_length_a     5.67016
_cell_length_b     7.99851
_cell_length_c     11.49062
_cell_angle_alpha  107.24919
_cell_angle_beta   82.92985
_cell_angle_gamma  104.95978
_cell_volume       480.21381
_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
  Fe1 Fe 0.38581 0.66603 0.77851 1.00000
  Fe2 Fe 0.61419 0.33397 0.22152 1.00000
  Cu1 Cu 0.00010 0.00002 0.99994 1.00000
  Br1 Br 0.72514 0.92325 0.83027 1.00000
  Br2 Br 0.46591 0.39326 0.76361 1.00000
  Br3 Br 0.07243 0.70145 0.94306 1.00000
  Br4 Br 0.27488 0.07676 0.16969 1.00000
  Br5 Br 0.53406 0.60674 0.23642 1.00000
  Br6 Br 0.92756 0.29854 0.05694 1.00000
  Br7 Br 0.25897 0.69152 0.60447 1.00000
  Br8 Br 0.74100 0.30856 0.39558 1.00000
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