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UTl2Br5Cl

Alexandria ALEX

Alex-ID: agm005167785 · Space group: I4mm (#107)

Basic Information

Formula
UTl2Br5Cl
Alex-ID
agm005167785
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
351.53
ų
Cell a
7.9593
Å
Cell b
7.9593
Å
Cell c
7.9593
Å
α angle
88.44
°
β angle
120.90
°
γ angle
120.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTl2Br5Cl
U
1.00 · 11.1%
Tl
2.00 · 22.2%
Br
5.00 · 55.6%
Cl
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
-1.2376
eV/atom
Corrected total energy
-36.7769
eV
Raw total energy
-36.7769
eV

Electronic Structure

Indirect band gap
0.1271
eV
Direct band gap
0.1494
eV
DOS at Fermi level
6.7562
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D5_207_spg107

Decomposition

U(TlCl3)2 U(TlBr3)2

Computed at

2023-01-20 00:05:31.587838

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: agm005167785).

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 agm005167785
data_agm005167785
_cell_length_a     7.95926
_cell_length_b     7.95926
_cell_length_c     7.95926
_cell_angle_alpha  88.44217
_cell_angle_beta   120.90345
_cell_angle_gamma  120.90345
_cell_volume       351.52608
_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 1.00000 0.01042 0.01042 1.00000
  Tl1 Tl 0.50000 0.18859 0.68859 1.00000
  Tl2 Tl 0.50000 0.68859 0.18859 1.00000
  Br1 Br 0.50438 0.27094 0.27094 1.00000
  Br2 Br 0.49562 0.76656 0.76656 1.00000
  Br3 Br 0.00000 0.76656 0.27094 1.00000
  Br4 Br 0.00000 0.27094 0.76656 1.00000
  Br5 Br 1.00000 0.25260 0.25260 1.00000
  Cl1 Cl 0.00000 0.78483 0.78483 1.00000
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