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UFeBr6

Alexandria ALEX

Alex-ID: agm070178280 · Space group: P-31m (#162)

Basic Information

Formula
UFeBr6
Alex-ID
agm070178280
Elements
3
Sites
8
Space group
P-31m (#162)
Crystal system
trigonal
Volume
306.81
ų
Cell a
6.5233
Å
Cell b
7.3675
Å
Cell c
7.3669
Å
α angle
119.93
°
β angle
90.37
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UFeBr6
U
1.00 · 12.5%
Fe
1.00 · 12.5%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-0.9806
eV/atom
Corrected total energy
-37.6329
eV
Raw total energy
-37.6329
eV

Electronic Structure

Indirect band gap
0.0012
eV
Direct band gap
0.0099
eV
DOS at Fermi level
7.1053
Total magnetisation
5.3749
μB

Additional Information

Prototype ID

ABC6_117_spg162

Decomposition

UBr5 FeBr2 Fe

Computed at

2024-07-21 12:15:38.006308

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: agm070178280).

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 agm070178280
data_agm070178280
_cell_length_a     6.52328
_cell_length_b     7.36754
_cell_length_c     7.36686
_cell_angle_alpha  119.93452
_cell_angle_beta   90.37277
_cell_angle_gamma  90.04140
_cell_volume       306.81335
_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
  U1 U 0.50000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.76623 0.70577 0.99592 1.00000
  Br2 Br 0.76880 0.28835 0.29560 1.00000
  Br3 Br 0.23120 0.71165 0.70440 1.00000
  Br4 Br 0.23377 0.29423 0.00408 1.00000
  Br5 Br 0.76391 0.00601 0.71091 1.00000
  Br6 Br 0.23609 0.99399 0.28909 1.00000
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