Navigation

HEAS Data Platform · Materials Science Database

La3RhPb2

Alexandria ALEX

Alex-ID: agm005752697 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
La3RhPb2
Alex-ID
agm005752697
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
744.51
ų
Cell a
4.5980
Å
Cell b
12.3233
Å
Cell c
13.1393
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3RhPb2
La
12.00 · 50.0%
Rh
4.00 · 16.7%
Pb
8.00 · 33.3%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-0.6785
eV/atom
Corrected total energy
-134.4858
eV
Raw total energy
-134.4858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1094
eV
DOS at Fermi level
8.8589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2056_spg62

Decomposition

LaRh La4Pb3 La5(RhPb2)2

Computed at

2023-08-24 17:39:36.201750

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: agm005752697).

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 agm005752697
data_agm005752697
_cell_length_a     4.59801
_cell_length_b     12.32328
_cell_length_c     13.13935
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       744.50955
_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 0.25000 0.37021 0.05235 1.00000
  La2 La 0.75000 0.62979 0.94765 1.00000
  La3 La 0.75000 0.87021 0.44765 1.00000
  La4 La 0.25000 0.12979 0.55235 1.00000
  La5 La 0.25000 0.70679 0.24359 1.00000
  La6 La 0.75000 0.29321 0.75641 1.00000
  La7 La 0.75000 0.20679 0.25641 1.00000
  La8 La 0.25000 0.79321 0.74359 1.00000
  La9 La 0.25000 0.45810 0.38093 1.00000
  La10 La 0.75000 0.54190 0.61907 1.00000
  La11 La 0.75000 0.95810 0.11907 1.00000
  La12 La 0.25000 0.04190 0.88093 1.00000
  Rh1 Rh 0.25000 0.13570 0.12833 1.00000
  Rh2 Rh 0.75000 0.86430 0.87167 1.00000
  Rh3 Rh 0.75000 0.63570 0.37167 1.00000
  Rh4 Rh 0.25000 0.36430 0.62833 1.00000
  Pb1 Pb 0.25000 0.69396 0.50224 1.00000
  Pb2 Pb 0.75000 0.30604 0.49776 1.00000
  Pb3 Pb 0.75000 0.19396 0.99776 1.00000
  Pb4 Pb 0.25000 0.80604 0.00224 1.00000
  Pb5 Pb 0.25000 0.00082 0.30995 1.00000
  Pb6 Pb 0.75000 0.99918 0.69005 1.00000
  Pb7 Pb 0.75000 0.50082 0.19005 1.00000
  Pb8 Pb 0.25000 0.49918 0.80995 1.00000
Get direct link