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U3Tl4RhSe8

Alexandria ALEX

Alex-ID: agm004723136 · Space group: R-3m (#166)

Basic Information

Formula
U3Tl4RhSe8
Alex-ID
agm004723136
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
442.64
ų
Cell a
7.9624
Å
Cell b
9.2791
Å
Cell c
7.9582
Å
α angle
115.33
°
β angle
120.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Tl4RhSe8
U
3.00 · 18.8%
Tl
4.00 · 25.0%
Rh
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1069
eV/atom
Formation energy
-0.7390
eV/atom
Corrected total energy
-90.4302
eV
Raw total energy
-90.4302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
16.8095
Total magnetisation
7.4856
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

UTlRhSe3 U12Rh4Se31 UTl2Se3 URh3

Computed at

2023-02-05 08:50:03.743688

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: agm004723136).

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 agm004723136
data_agm004723136
_cell_length_a     7.96237
_cell_length_b     9.27911
_cell_length_c     7.95823
_cell_angle_alpha  115.32859
_cell_angle_beta   120.01723
_cell_angle_gamma  90.00000
_cell_volume       442.63803
_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 0.50000 0.00000 1.00000
  U2 U 0.50000 0.50000 0.50000 1.00000
  U3 U 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Tl4 Tl 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.22306 0.69701 0.97352 1.00000
  Se2 Se 0.22368 0.69732 0.44735 1.00000
  Se3 Se 0.26284 0.28830 0.52568 1.00000
  Se4 Se 0.75046 0.69701 0.97352 1.00000
  Se5 Se 0.24954 0.30299 0.02648 1.00000
  Se6 Se 0.73716 0.71170 0.47432 1.00000
  Se7 Se 0.77632 0.30268 0.55265 1.00000
  Se8 Se 0.77694 0.30299 0.02648 1.00000
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