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HEAS Data Platform · Materials Science Database

UTl2Cl5O

Alexandria ALEX

Alex-ID: agm005167640 · Space group: I4mm (#107)

Basic Information

Formula
UTl2Cl5O
Alex-ID
agm005167640
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
283.45
ų
Cell a
7.2994
Å
Cell b
7.2994
Å
Cell c
7.2994
Å
α angle
93.85
°
β angle
117.80
°
γ angle
117.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTl2Cl5O
U
1.00 · 11.1%
Tl
2.00 · 22.2%
Cl
5.00 · 55.6%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
-2.0028
eV/atom
Corrected total energy
-45.2735
eV
Raw total energy
-44.5712
eV

Electronic Structure

Indirect band gap
0.5082
eV
Direct band gap
0.5288
eV
DOS at Fermi level
0.0097
Total magnetisation
1.0061
μB

Additional Information

Prototype ID

ABC2D5_207_spg107

Decomposition

U2O5 UTlCl6 TlCl

Computed at

2023-01-17 17:43:41.293436

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: agm005167640).

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 agm005167640
data_agm005167640
_cell_length_a     7.29941
_cell_length_b     7.29941
_cell_length_c     7.29941
_cell_angle_alpha  93.84776
_cell_angle_beta   117.80396
_cell_angle_gamma  117.80396
_cell_volume       283.44646
_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 0.99236 0.99236 1.00000
  Tl1 Tl 0.50000 0.20832 0.70832 1.00000
  Tl2 Tl 0.50000 0.70832 0.20832 1.00000
  Cl1 Cl 0.49711 0.25675 0.25675 1.00000
  Cl2 Cl 0.50289 0.75964 0.75964 1.00000
  Cl3 Cl 1.00000 0.75963 0.25675 1.00000
  Cl4 Cl 1.00000 0.25675 0.75963 1.00000
  Cl5 Cl 0.00000 0.24973 0.24973 1.00000
  O1 O 1.00000 0.80853 0.80853 1.00000
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