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U4TlSe6

Alexandria ALEX

Alex-ID: agm003661816 · Space group: I-42m (#121)

Basic Information

Formula
U4TlSe6
Alex-ID
agm003661816
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
303.07
ų
Cell a
7.4873
Å
Cell b
7.4873
Å
Cell c
7.4873
Å
α angle
92.57
°
β angle
118.53
°
γ angle
118.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U4TlSe6
U
4.00 · 36.4%
Tl
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2673
eV/atom
Formation energy
-0.7996
eV/atom
Corrected total energy
-77.2582
eV
Raw total energy
-77.2582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1649
Total magnetisation
11.0016
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

U2Se3 Tl

Computed at

2022-04-08 13:21:42.166646

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: agm003661816).

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 agm003661816
data_agm003661816
_cell_length_a     7.48726
_cell_length_b     7.48726
_cell_length_c     7.48726
_cell_angle_alpha  92.56925
_cell_angle_beta   118.52789
_cell_angle_gamma  118.52789
_cell_volume       303.06678
_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 0.24251 0.60205 1.00000
  U2 U 0.64046 0.39795 0.39795 1.00000
  U3 U 1.00000 0.60205 0.24251 1.00000
  U4 U 0.35954 0.75749 0.75749 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.00000 0.86674 0.54635 1.00000
  Se2 Se 0.00000 0.54635 0.86674 1.00000
  Se3 Se 0.67961 0.13326 0.13326 1.00000
  Se4 Se 0.50000 0.00000 0.50000 1.00000
  Se5 Se 0.32039 0.45365 0.45365 1.00000
  Se6 Se 0.50000 0.50000 0.00000 1.00000
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