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U(TlSe)5

Alexandria ALEX

Alex-ID: agm003673271 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
U(TlSe)5
Alex-ID
agm003673271
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
369.48
ų
Cell a
6.0970
Å
Cell b
7.8445
Å
Cell c
9.0966
Å
α angle
110.94
°
β angle
90.00
°
γ angle
112.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(TlSe)5
U
1.00 · 9.1%
Tl
5.00 · 45.5%
Se
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-0.5959
eV/atom
Corrected total energy
-47.1269
eV
Raw total energy
-47.1269
eV

Electronic Structure

Indirect band gap
0.3800
eV
Direct band gap
0.3962
eV
DOS at Fermi level
1.2618
Total magnetisation
1.0012
μB

Additional Information

Prototype ID

AB5C5_40_spg12

Decomposition

UTl3Se4 Tl2Se

Computed at

2022-04-09 17:17:51.367003

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: agm003673271).

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 agm003673271
data_agm003673271
_cell_length_a     6.09699
_cell_length_b     7.84447
_cell_length_c     9.09660
_cell_angle_alpha  110.94192
_cell_angle_beta   90.00000
_cell_angle_gamma  112.86847
_cell_volume       369.48293
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.69870 0.39740 0.30397 1.00000
  Tl2 Tl 0.65569 0.31139 0.80470 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.34431 0.68861 0.19530 1.00000
  Tl5 Tl 0.30130 0.60260 0.69603 1.00000
  Se1 Se 0.84903 0.69805 0.11139 1.00000
  Se2 Se 0.86115 0.72230 0.69776 1.00000
  Se3 Se 0.50000 0.00000 0.00000 1.00000
  Se4 Se 0.13885 0.27770 0.30224 1.00000
  Se5 Se 0.15097 0.30195 0.88861 1.00000
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