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La3(RhPb2)2

Alexandria ALEX

Alex-ID: agm005674317 · Space group: C2/m (#12)

Basic Information

Formula
La3(RhPb2)2
Alex-ID
agm005674317
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.10
ų
Cell a
4.9342
Å
Cell b
6.4069
Å
Cell c
9.1576
Å
α angle
70.95
°
β angle
74.37
°
γ angle
67.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(RhPb2)2
La
3.00 · 33.3%
Rh
2.00 · 22.2%
Pb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0944
eV/atom
Formation energy
-0.5355
eV/atom
Corrected total energy
-49.1379
eV
Raw total energy
-49.1379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1103
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_664_spg12

Decomposition

LaRhPb LaPb2

Computed at

2023-06-28 02:30:44.208863

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: agm005674317).

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 agm005674317
data_agm005674317
_cell_length_a     4.93416
_cell_length_b     6.40693
_cell_length_c     9.15759
_cell_angle_alpha  70.95425
_cell_angle_beta   74.37132
_cell_angle_gamma  67.35227
_cell_volume       249.09654
_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 0.31582 0.75234 0.61601 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  La3 La 0.68418 0.24766 0.38399 1.00000
  Rh1 Rh 0.39802 0.90529 0.29867 1.00000
  Rh2 Rh 0.60198 0.09471 0.70133 1.00000
  Pb1 Pb 0.28135 0.35302 0.08428 1.00000
  Pb2 Pb 0.71865 0.64698 0.91572 1.00000
  Pb3 Pb 0.01043 0.32229 0.65685 1.00000
  Pb4 Pb 0.98957 0.67771 0.34315 1.00000
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