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UTlCl4

Alexandria ALEX

Alex-ID: agm003755367 · Space group: C2/c (#15)

Basic Information

Formula
UTlCl4
Alex-ID
agm003755367
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
365.68
ų
Cell a
6.5201
Å
Cell b
8.3945
Å
Cell c
8.3088
Å
α angle
114.26
°
β angle
105.72
°
γ angle
103.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTlCl4
U
2.00 · 16.7%
Tl
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-1.8609
eV/atom
Corrected total energy
-59.6702
eV
Raw total energy
-59.6702
eV

Electronic Structure

Indirect band gap
0.0063
eV
Direct band gap
0.0063
eV
DOS at Fermi level
6.7850
Total magnetisation
6.0005
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

UTl2Cl5 UCl3

Computed at

2022-05-04 14:41:59.203174

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: agm003755367).

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 agm003755367
data_agm003755367
_cell_length_a     6.52011
_cell_length_b     8.39453
_cell_length_c     8.30882
_cell_angle_alpha  114.25834
_cell_angle_beta   105.71903
_cell_angle_gamma  103.90349
_cell_volume       365.67861
_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 0.24884 0.99882 0.99765 1.00000
  U2 U 0.75116 0.00118 0.00235 1.00000
  Tl1 Tl 0.38646 0.63670 0.27356 1.00000
  Tl2 Tl 0.61354 0.36330 0.72644 1.00000
  Cl1 Cl 0.01889 0.20610 0.87606 1.00000
  Cl2 Cl 0.80786 0.73909 0.68425 1.00000
  Cl3 Cl 0.35722 0.66997 0.87612 1.00000
  Cl4 Cl 0.37642 0.94517 0.68424 1.00000
  Cl5 Cl 0.62358 0.05483 0.31576 1.00000
  Cl6 Cl 0.64278 0.33003 0.12388 1.00000
  Cl7 Cl 0.19214 0.26091 0.31575 1.00000
  Cl8 Cl 0.98111 0.79390 0.12394 1.00000
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