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UTl2(Br2F)2

Alexandria ALEX

Alex-ID: agm004565130 · Space group: C2/m (#12)

Basic Information

Formula
UTl2(Br2F)2
Alex-ID
agm004565130
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.93
ų
Cell a
5.7848
Å
Cell b
7.4420
Å
Cell c
7.4420
Å
α angle
65.41
°
β angle
87.47
°
γ angle
87.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTl2(Br2F)2
U
1.00 · 11.1%
Tl
2.00 · 22.2%
Br
4.00 · 44.4%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-1.8394
eV/atom
Corrected total energy
-42.1075
eV
Raw total energy
-42.1075
eV

Electronic Structure

Indirect band gap
0.4036
eV
Direct band gap
0.4478
eV
DOS at Fermi level
0.5976
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C2D4_229_spg12

Decomposition

UF4 U(TlBr3)2 TlBr

Computed at

2022-06-19 13:27:08.460475

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: agm004565130).

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 agm004565130
data_agm004565130
_cell_length_a     5.78476
_cell_length_b     7.44198
_cell_length_c     7.44198
_cell_angle_alpha  65.41145
_cell_angle_beta   87.47168
_cell_angle_gamma  87.47168
_cell_volume       290.92522
_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
  Tl1 Tl 0.23456 0.67125 0.67125 1.00000
  Tl2 Tl 0.76544 0.32875 0.32875 1.00000
  Br1 Br 0.28098 0.62598 0.13829 1.00000
  Br2 Br 0.71902 0.86171 0.37402 1.00000
  Br3 Br 0.71902 0.37402 0.86171 1.00000
  Br4 Br 0.28098 0.13829 0.62598 1.00000
  F1 F 0.24003 0.11837 0.11837 1.00000
  F2 F 0.75997 0.88163 0.88163 1.00000
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