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TlRu2Pb

Alexandria ALEX

Alex-ID: agm002881101 · Space group: I-42d (#122)

Basic Information

Formula
TlRu2Pb
Alex-ID
agm002881101
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
165.91
ų
Cell a
7.4371
Å
Cell b
7.4371
Å
Cell c
6.0542
Å
α angle
52.11
°
β angle
52.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlRu2Pb
Pb
2.00 · 25.0%
Ru
4.00 · 50.0%
Tl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9905
eV/atom
Formation energy
0.9809
eV/atom
Corrected total energy
-41.4054
eV
Raw total energy
-41.4054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
10.6681
Total magnetisation
2.6302
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Ru TlPb

Computed at

2016-12-19 06:29:06

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: agm002881101).

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 agm002881101
data_agm002881101
_cell_length_a     7.43708
_cell_length_b     7.43708
_cell_length_c     6.05415
_cell_angle_alpha  52.10527
_cell_angle_beta   52.10527
_cell_angle_gamma  90.00000
_cell_volume       165.90934
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.75000 0.25000 0.50000 1.00000
  Ru1 Ru 0.62848 0.12500 0.25000 1.00000
  Ru2 Ru 0.12152 0.62500 0.25000 1.00000
  Ru3 Ru 0.37500 0.37152 0.75000 1.00000
  Ru4 Ru 0.87500 0.87848 0.75000 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.25000 0.75000 0.50000 1.00000
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