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La8TlRu2

Alexandria ALEX

Alex-ID: agm006014243 · Space group: C2/m (#12)

Basic Information

Formula
La8TlRu2
Alex-ID
agm006014243
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.08
ų
Cell a
5.6918
Å
Cell b
8.3858
Å
Cell c
8.3858
Å
α angle
116.61
°
β angle
97.00
°
γ angle
97.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8TlRu2
La
8.00 · 72.7%
Tl
1.00 · 9.1%
Ru
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
-0.1915
eV/atom
Corrected total energy
-62.4442
eV
Raw total energy
-62.4442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_432_spg12

Decomposition

La4TlRu La4Ru

Computed at

2023-09-29 21:24:37

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: agm006014243).

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 agm006014243
data_agm006014243
_cell_length_a     5.69180
_cell_length_b     8.38585
_cell_length_c     8.38585
_cell_angle_alpha  116.61396
_cell_angle_beta   97.00246
_cell_angle_gamma  97.00247
_cell_volume       348.08336
_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
  La1 La 0.55118 0.33598 0.08368 1.00000
  La2 La 0.55118 0.08368 0.33598 1.00000
  La3 La 0.20324 0.40725 0.40725 1.00000
  La4 La 0.00008 0.25215 0.75303 1.00000
  La5 La 0.00008 0.75303 0.25215 1.00000
  La6 La 0.79629 0.59860 0.59860 1.00000
  La7 La 0.44856 0.92264 0.67059 1.00000
  La8 La 0.44856 0.67059 0.92264 1.00000
  Tl1 Tl 0.99998 0.00297 0.00297 1.00000
  Ru1 Ru 0.50026 0.71595 0.29109 1.00000
  Ru2 Ru 0.50026 0.29109 0.71595 1.00000
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