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U(TlSe)4

Alexandria ALEX

Alex-ID: agm006033596 · Space group: C2/m (#12)

Basic Information

Formula
U(TlSe)4
Alex-ID
agm006033596
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.13
ų
Cell a
4.2776
Å
Cell b
7.6576
Å
Cell c
9.6986
Å
α angle
76.15
°
β angle
77.26
°
γ angle
73.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(TlSe)4
U
1.00 · 11.1%
Tl
4.00 · 44.4%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6837
eV/atom
Corrected total energy
-40.8692
eV
Raw total energy
-40.8692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0519
eV
DOS at Fermi level
4.5279
Total magnetisation
2.0029
μB

Additional Information

Prototype ID

AB4C4_364_spg12

Decomposition

U(TlSe)4

Computed at

2023-08-11 01:23:16.245560

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: agm006033596).

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 agm006033596
data_agm006033596
_cell_length_a     4.27759
_cell_length_b     7.65760
_cell_length_c     9.69859
_cell_angle_alpha  76.15310
_cell_angle_beta   77.26004
_cell_angle_gamma  73.78134
_cell_volume       292.12829
_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 0.69662 0.38114 0.22561 1.00000
  Tl2 Tl 0.91467 0.77200 0.39866 1.00000
  Tl3 Tl 0.30338 0.61886 0.77439 1.00000
  Tl4 Tl 0.08533 0.22800 0.60134 1.00000
  Se1 Se 0.32960 0.05393 0.28686 1.00000
  Se2 Se 0.67040 0.94607 0.71314 1.00000
  Se3 Se 0.90127 0.26370 0.93377 1.00000
  Se4 Se 0.09873 0.73630 0.06623 1.00000
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