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La4Ru2Pb

Alexandria ALEX

Alex-ID: agm003458255 · Space group: P1 (#1)

Basic Information

Formula
La4Ru2Pb
Alex-ID
agm003458255
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
416.78
ų
Cell a
8.0591
Å
Cell b
7.9663
Å
Cell c
8.3962
Å
α angle
108.79
°
β angle
109.78
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Ru2Pb
La
8.00 · 57.1%
Ru
4.00 · 28.6%
Pb
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1505
eV/atom
Formation energy
-0.2666
eV/atom
Corrected total energy
-87.6722
eV
Raw total energy
-87.6722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0491
eV
DOS at Fermi level
7.7926
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1137_spg122

Decomposition

La5Ru3 LaRu2 La3RuPb

Computed at

2022-02-19 06:26:47.467061

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: agm003458255).

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 agm003458255
data_agm003458255
_cell_length_a     8.05912
_cell_length_b     7.96625
_cell_length_c     8.39616
_cell_angle_alpha  108.79412
_cell_angle_beta   109.78369
_cell_angle_gamma  109.47232
_cell_volume       416.78158
_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 0.91741 0.24844 0.29968 1.00000
  La2 La 0.24558 0.50733 0.07371 1.00000
  La3 La 0.90568 0.54842 0.67612 1.00000
  La4 La 0.75428 0.99889 0.57612 1.00000
  La5 La 0.37031 0.16467 0.42781 1.00000
  La6 La 0.40511 0.11922 0.91394 1.00000
  La7 La 0.50889 0.67373 0.81535 1.00000
  La8 La 0.80416 0.65828 0.19344 1.00000
  Ru1 Ru 0.65553 0.34776 0.78595 1.00000
  Ru2 Ru 0.59229 0.98504 0.23780 1.00000
  Ru3 Ru 0.60410 0.41267 0.29052 1.00000
  Ru4 Ru 0.22573 0.34389 0.74113 1.00000
  Pb1 Pb 0.25269 0.74905 0.48368 1.00000
  Pb2 Pb 0.00824 0.99261 0.98476 1.00000
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