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Th4Fe2Br5

Alexandria ALEX

Alex-ID: agm005684567 · Space group: P-1 (#2)

Basic Information

Formula
Th4Fe2Br5
Alex-ID
agm005684567
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
320.46
ų
Cell a
3.8090
Å
Cell b
9.5587
Å
Cell c
9.6538
Å
α angle
112.98
°
β angle
97.96
°
γ angle
87.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4Fe2Br5
Th
4.00 · 36.4%
Fe
2.00 · 18.2%
Br
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1582
eV/atom
Formation energy
-0.9213
eV/atom
Corrected total energy
-65.1141
eV
Raw total energy
-65.1141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_768_spg2

Decomposition

Th6FeBr15 Th7Fe3 ThFeBr

Computed at

2023-06-21 15:58:53.284108

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: agm005684567).

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 agm005684567
data_agm005684567
_cell_length_a     3.80904
_cell_length_b     9.55870
_cell_length_c     9.65384
_cell_angle_alpha  112.98181
_cell_angle_beta   97.96064
_cell_angle_gamma  87.41027
_cell_volume       320.45938
_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
  Th1 Th 0.20868 0.62491 0.33727 1.00000
  Th2 Th 0.98030 0.29131 0.01690 1.00000
  Th3 Th 0.79132 0.37509 0.66273 1.00000
  Th4 Th 0.01970 0.70869 0.98310 1.00000
  Fe1 Fe 0.55812 0.50823 0.12125 1.00000
  Fe2 Fe 0.44188 0.49177 0.87875 1.00000
  Br1 Br 0.19561 0.31807 0.37593 1.00000
  Br2 Br 0.80439 0.68193 0.62407 1.00000
  Br3 Br 0.13879 0.91636 0.31074 1.00000
  Br4 Br 0.50000 0.00000 0.00000 1.00000
  Br5 Br 0.86121 0.08364 0.68926 1.00000
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