Navigation

HEAS Data Platform · Materials Science Database

La3(RhPb)2

Alexandria ALEX

Alex-ID: agm009397394 · Space group: Cmmm (#65)

Basic Information

Formula
La3(RhPb)2
Alex-ID
agm009397394
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
189.73
ų
Cell a
12.1951
Å
Cell b
12.1951
Å
Cell c
3.9580
Å
α angle
90.00
°
β angle
90.00
°
γ angle
161.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(RhPb)2
La
3.00 · 42.9%
Rh
2.00 · 28.6%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-0.6916
eV/atom
Corrected total energy
-41.7429
eV
Raw total energy
-41.7429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5130
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_504_spg139

Decomposition

LaRhPb LaRh La5(RhPb2)2

Computed at

2024-08-04 18:34:47.127361

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: agm009397394).

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 agm009397394
data_agm009397394
_cell_length_a     12.19506
_cell_length_b     12.19506
_cell_length_c     3.95801
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  161.19648
_cell_volume       189.73024
_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 0.17880 0.82120 0.00000 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  La3 La 0.82120 0.17880 0.00000 1.00000
  Rh1 Rh 0.29351 0.70649 0.50000 1.00000
  Rh2 Rh 0.70649 0.29351 0.50000 1.00000
  Pb1 Pb 0.41250 0.58750 0.50000 1.00000
  Pb2 Pb 0.58750 0.41250 0.50000 1.00000
Get direct link