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Ce2TlRu2

Alexandria ALEX

Alex-ID: agm012953299 · Space group: P-1 (#2)

Basic Information

Formula
Ce2TlRu2
Alex-ID
agm012953299
Elements
3
Sites
5
Space group
P-1 (#2)
Crystal system
triclinic
Volume
114.30
ų
Cell a
4.6222
Å
Cell b
5.1316
Å
Cell c
5.8314
Å
α angle
66.40
°
β angle
65.17
°
γ angle
74.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2TlRu2
Ce
2.00 · 40.0%
Tl
1.00 · 20.0%
Ru
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0896
eV/atom
Formation energy
-0.3035
eV/atom
Corrected total energy
-34.3031
eV
Raw total energy
-34.3031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_528_spg12

Decomposition

Ce2TlRu2

Computed at

2025-04-14 12:58:58

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: agm012953299).

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 agm012953299
data_agm012953299
_cell_length_a     4.62223
_cell_length_b     5.13158
_cell_length_c     5.83139
_cell_angle_alpha  66.40406
_cell_angle_beta   65.17301
_cell_angle_gamma  74.78724
_cell_volume       114.29537
_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
  Ce1 Ce 0.25660 0.70580 0.69626 1.00000
  Ce2 Ce 0.74340 0.29420 0.30374 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Ru1 Ru 0.08120 0.29805 0.71391 1.00000
  Ru2 Ru 0.91880 0.70195 0.28609 1.00000
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