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TlRuSe4

Alexandria ALEX

Alex-ID: agm005923830 · Space group: P-1 (#2)

Basic Information

Formula
TlRuSe4
Alex-ID
agm005923830
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
348.50
ų
Cell a
6.8499
Å
Cell b
7.7500
Å
Cell c
7.8921
Å
α angle
114.17
°
β angle
97.02
°
γ angle
107.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlRuSe4
Tl
2.00 · 16.7%
Ru
2.00 · 16.7%
Se
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1576
eV/atom
Formation energy
-0.1475
eV/atom
Corrected total energy
-52.9789
eV
Raw total energy
-52.9789
eV

Electronic Structure

Indirect band gap
0.2178
eV
Direct band gap
0.3290
eV
DOS at Fermi level
1.1223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3693_spg2

Decomposition

Tl2Se5 RuSe2 Tl2Se

Computed at

2023-07-31 10:18:41.662006

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: agm005923830).

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 agm005923830
data_agm005923830
_cell_length_a     6.84993
_cell_length_b     7.74998
_cell_length_c     7.89207
_cell_angle_alpha  114.17104
_cell_angle_beta   97.02471
_cell_angle_gamma  107.91752
_cell_volume       348.50356
_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
  Tl1 Tl 0.19513 0.25968 0.54868 1.00000
  Tl2 Tl 0.80484 0.74032 0.45132 1.00000
  Ru1 Ru 0.71714 0.01484 0.01703 1.00000
  Ru2 Ru 0.28283 0.98516 0.98296 1.00000
  Se1 Se 0.34862 0.34498 0.22243 1.00000
  Se2 Se 0.95350 0.81528 0.05660 1.00000
  Se3 Se 0.21487 0.71528 0.62914 1.00000
  Se4 Se 0.78511 0.28472 0.37086 1.00000
  Se5 Se 0.65136 0.65502 0.77757 1.00000
  Se6 Se 0.51636 0.07421 0.79674 1.00000
  Se7 Se 0.48361 0.92579 0.20326 1.00000
  Se8 Se 0.04647 0.18473 0.94340 1.00000
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