Navigation

HEAS Data Platform · Materials Science Database

La4Pd2Rh

Alexandria ALEX

Alex-ID: agm014346548 · Space group: C2/m (#12)

Basic Information

Formula
La4Pd2Rh
Alex-ID
agm014346548
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
200.58
ų
Cell a
7.2144
Å
Cell b
7.2144
Å
Cell c
8.8526
Å
α angle
55.39
°
β angle
124.61
°
γ angle
147.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pd2Rh
La
4.00 · 57.1%
Pd
2.00 · 28.6%
Rh
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-0.7003
eV/atom
Corrected total energy
-42.3492
eV
Raw total energy
-42.3492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2900_spg2

Decomposition

La4PdRh2 La7Rh3 LaPd

Computed at

2025-06-27 08:26:24

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: agm014346548).

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 agm014346548
data_agm014346548
_cell_length_a     7.21437
_cell_length_b     7.21437
_cell_length_c     8.85260
_cell_angle_alpha  55.39312
_cell_angle_beta   124.60688
_cell_angle_gamma  147.30999
_cell_volume       200.58239
_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 0.07403 0.92597 0.37795 1.00000
  La2 La 0.92597 0.07403 0.62205 1.00000
  La3 La 0.32709 0.67291 0.91561 1.00000
  La4 La 0.67291 0.32709 0.08439 1.00000
  Pd1 Pd 0.38327 0.61673 0.31170 1.00000
  Pd2 Pd 0.61673 0.38327 0.68830 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
Get direct link