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TlCdRu2

Alexandria ALEX

Alex-ID: agm002880901 · Space group: I-42d (#122)

Basic Information

Formula
TlCdRu2
Alex-ID
agm002880901
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
154.04
ų
Cell a
7.5286
Å
Cell b
7.5286
Å
Cell c
5.9771
Å
α angle
50.97
°
β angle
50.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCdRu2
Ru
4.00 · 50.0%
Tl
2.00 · 25.0%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9775
eV/atom
Formation energy
0.9753
eV/atom
Corrected total energy
-35.8809
eV
Raw total energy
-35.8809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9697
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Tl5Cd2 Cd Ru

Computed at

2023-03-26 16:41:28.470163

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: agm002880901).

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 agm002880901
data_agm002880901
_cell_length_a     7.52856
_cell_length_b     7.52856
_cell_length_c     5.97711
_cell_angle_alpha  50.96591
_cell_angle_beta   50.96591
_cell_angle_gamma  90.00000
_cell_volume       154.04075
_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 0.62727 0.12500 0.25000 1.00000
  Ru2 Ru 0.12273 0.62500 0.25000 1.00000
  Ru3 Ru 0.37500 0.37273 0.75000 1.00000
  Ru4 Ru 0.87500 0.87727 0.75000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.25000 0.75000 0.50000 1.00000
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