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U2Tl5Cl12

Alexandria ALEX

Alex-ID: agm005644576 · Space group: C2/m (#12)

Basic Information

Formula
U2Tl5Cl12
Alex-ID
agm005644576
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
724.13
ų
Cell a
8.2705
Å
Cell b
9.7299
Å
Cell c
10.5335
Å
α angle
107.41
°
β angle
90.00
°
γ angle
115.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Tl5Cl12
U
2.00 · 10.5%
Tl
5.00 · 26.3%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-1.7001
eV/atom
Corrected total energy
-81.7551
eV
Raw total energy
-81.7551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
15.2014
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

A2B5C12_285_spg12

Decomposition

U(TlCl3)2 Tl

Computed at

2023-06-23 06:05:39.671089

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: agm005644576).

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 agm005644576
data_agm005644576
_cell_length_a     8.27052
_cell_length_b     9.72992
_cell_length_c     10.53350
_cell_angle_alpha  107.41411
_cell_angle_beta   90.00000
_cell_angle_gamma  115.15093
_cell_volume       724.13277
_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 0.74982 1.00000 1.00000 1.00000
  U2 U 0.25018 0.00000 0.00000 1.00000
  Tl1 Tl 0.28173 0.56347 0.61979 1.00000
  Tl2 Tl 0.32063 0.64125 0.23552 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.67937 0.35875 0.76448 1.00000
  Tl5 Tl 0.71827 0.43653 0.38021 1.00000
  Cl1 Cl 0.00642 0.01283 0.17541 1.00000
  Cl2 Cl 0.10076 0.68937 0.92915 1.00000
  Cl3 Cl 0.58861 0.68937 0.92915 1.00000
  Cl4 Cl 0.10986 0.71070 0.44930 1.00000
  Cl5 Cl 0.60083 0.71070 0.44930 1.00000
  Cl6 Cl 0.49388 0.98777 0.82269 1.00000
  Cl7 Cl 0.50612 0.01223 0.17731 1.00000
  Cl8 Cl 0.89014 0.28930 0.55070 1.00000
  Cl9 Cl 0.39917 0.28930 0.55070 1.00000
  Cl10 Cl 0.89924 0.31063 0.07085 1.00000
  Cl11 Cl 0.41139 0.31063 0.07085 1.00000
  Cl12 Cl 0.99358 0.98717 0.82459 1.00000
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