Navigation

HEAS Data Platform · Materials Science Database

LaRu2Pb

Alexandria ALEX

Alex-ID: agm002880972 · Space group: I-42d (#122)

Basic Information

Formula
LaRu2Pb
Alex-ID
agm002880972
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
175.65
ų
Cell a
7.3096
Å
Cell b
7.3096
Å
Cell c
6.1256
Å
α angle
53.37
°
β angle
53.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaRu2Pb
Pb
2.00 · 25.0%
Ru
4.00 · 50.0%
La
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8086
eV/atom
Formation energy
0.5035
eV/atom
Corrected total energy
-50.3466
eV
Raw total energy
-50.3466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Ru LaPb

Computed at

2016-12-19 10:49:32

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: agm002880972).

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 agm002880972
data_agm002880972
_cell_length_a     7.30965
_cell_length_b     7.30965
_cell_length_c     6.12556
_cell_angle_alpha  53.36959
_cell_angle_beta   53.36959
_cell_angle_gamma  90.00000
_cell_volume       175.64941
_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 0.63152 0.12500 0.25000 1.00000
  Ru2 Ru 0.11848 0.62500 0.25000 1.00000
  Ru3 Ru 0.37500 0.36848 0.75000 1.00000
  Ru4 Ru 0.87500 0.88152 0.75000 1.00000
  La1 La 0.50000 0.50000 0.00000 1.00000
  La2 La 0.25000 0.75000 0.50000 1.00000
Get direct link