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UTl2AsSe4

Alexandria ALEX

Alex-ID: agm004869751 · Space group: Imma (#74)

Basic Information

Formula
UTl2AsSe4
Alex-ID
agm004869751
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
455.89
ų
Cell a
8.6288
Å
Cell b
8.6288
Å
Cell c
8.4918
Å
α angle
119.46
°
β angle
119.46
°
γ angle
89.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTl2AsSe4
U
2.00 · 12.5%
Tl
4.00 · 25.0%
As
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1564
eV/atom
Formation energy
-0.4952
eV/atom
Corrected total energy
-77.1891
eV
Raw total energy
-77.1891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
16.9061
Total magnetisation
5.3003
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

UTl3Se4 U2(TlSe2)3 As As2Se3

Computed at

2023-01-21 17:18:27.923636

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: agm004869751).

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 agm004869751
data_agm004869751
_cell_length_a     8.62881
_cell_length_b     8.62881
_cell_length_c     8.49176
_cell_angle_alpha  119.46422
_cell_angle_beta   119.46430
_cell_angle_gamma  89.54181
_cell_volume       455.89470
_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 0.50000 0.00001 1.00000
  U2 U 1.00000 0.50000 0.49999 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 0.50000 1.00000
  Tl4 Tl 0.50000 0.50000 1.00000 1.00000
  As1 As 0.50000 0.50000 0.50000 1.00000
  As2 As 0.99999 0.00000 1.00000 1.00000
  Se1 Se 0.20282 0.74058 0.97162 1.00000
  Se2 Se 0.75942 0.29718 0.52838 1.00000
  Se3 Se 0.24058 0.70281 0.47162 1.00000
  Se4 Se 0.79719 0.25942 0.02838 1.00000
  Se5 Se 0.76426 0.73543 0.96216 1.00000
  Se6 Se 0.76456 0.73574 0.53784 1.00000
  Se7 Se 0.23543 0.26426 0.46216 1.00000
  Se8 Se 0.23574 0.26457 0.03784 1.00000
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