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U(Te2Br3)2

Alexandria ALEX

Alex-ID: agm002201772 · Space group: P-1 (#2)

Basic Information

Formula
U(Te2Br3)2
Alex-ID
agm002201772
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
475.54
ų
Cell a
8.2721
Å
Cell b
8.4169
Å
Cell c
7.2179
Å
α angle
77.60
°
β angle
78.45
°
γ angle
79.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(Te2Br3)2
Te
4.00 · 36.4%
U
1.00 · 9.1%
Br
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-0.6950
eV/atom
Corrected total energy
-41.5375
eV
Raw total energy
-41.5375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
11.3417
Total magnetisation
1.4217
μB

Additional Information

Prototype ID

AB4C6_16_spg2

Decomposition

Te2Br UBr5 Te

Computed at

2018-10-15 12:46:02

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: agm002201772).

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 agm002201772
data_agm002201772
_cell_length_a     8.27207
_cell_length_b     8.41689
_cell_length_c     7.21793
_cell_angle_alpha  77.60245
_cell_angle_beta   78.44769
_cell_angle_gamma  79.32406
_cell_volume       475.54288
_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
  Te1 Te 0.41858 0.43223 0.29759 1.00000
  Te2 Te 0.58142 0.56777 0.70241 1.00000
  Te3 Te 0.68302 0.31855 0.49338 1.00000
  Te4 Te 0.31698 0.68145 0.50662 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.96235 0.31002 0.77599 1.00000
  Br2 Br 0.03765 0.68998 0.22401 1.00000
  Br3 Br 0.12217 0.12294 0.24948 1.00000
  Br4 Br 0.87783 0.87706 0.75052 1.00000
  Br5 Br 0.68000 0.06373 0.19666 1.00000
  Br6 Br 0.32000 0.93627 0.80334 1.00000
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