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TlRu2Se

Alexandria ALEX

Alex-ID: agm002889709 · Space group: I-42d (#122)

Basic Information

Formula
TlRu2Se
Alex-ID
agm002889709
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
189.75
ų
Cell a
6.0872
Å
Cell b
6.0872
Å
Cell c
6.6895
Å
α angle
62.94
°
β angle
62.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlRu2Se
Ru
4.00 · 50.0%
Tl
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9662
eV/atom
Formation energy
0.7477
eV/atom
Corrected total energy
-42.8352
eV
Raw total energy
-42.8352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6591
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

RuSe2 Ru Tl2Se

Computed at

2016-12-19 06:01:20

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: agm002889709).

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 agm002889709
data_agm002889709
_cell_length_a     6.08725
_cell_length_b     6.08725
_cell_length_c     6.68947
_cell_angle_alpha  62.93590
_cell_angle_beta   62.93590
_cell_angle_gamma  90.00000
_cell_volume       189.74598
_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
  Ru1 Ru 0.57273 0.12500 0.25000 1.00000
  Ru2 Ru 0.17727 0.62500 0.25000 1.00000
  Ru3 Ru 0.37500 0.42727 0.75000 1.00000
  Ru4 Ru 0.87500 0.82273 0.75000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
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