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LaRh2Pb

Alexandria ALEX

Alex-ID: agm005602182 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
LaRh2Pb
Alex-ID
agm005602182
Elements
3
Sites
8
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
180.19
ų
Cell a
4.4488
Å
Cell b
5.6438
Å
Cell c
7.1764
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaRh2Pb
La
2.00 · 25.0%
Rh
4.00 · 50.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5741
eV/atom
Corrected total energy
-51.2703
eV
Raw total energy
-51.2703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0221
eV
DOS at Fermi level
6.1701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_35_spg51

Decomposition

LaRh2Pb

Computed at

2023-07-14 17:24:23.884440

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: agm005602182).

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 agm005602182
data_agm005602182
_cell_length_a     4.44882
_cell_length_b     5.64384
_cell_length_c     7.17643
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.18860
_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 0.00000 0.25000 0.74945 1.00000
  La2 La 0.00000 0.75000 0.25055 1.00000
  Rh1 Rh 0.00000 0.75000 0.86216 1.00000
  Rh2 Rh 0.00000 0.25000 0.13784 1.00000
  Rh3 Rh 0.50000 0.00000 0.00000 1.00000
  Rh4 Rh 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.50000 0.75000 0.64051 1.00000
  Pb2 Pb 0.50000 0.25000 0.35949 1.00000
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