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Li2Pd4Rh

Alexandria ALEX

Alex-ID: agm005992946 · Space group: Cccm (#66)

Alexandria Database API

Basic Information

Formula
Li2Pd4Rh
Alex-ID
agm005992946
Elements
3
Sites
14
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
222.64
ų
Cell a
5.4292
Å
Cell b
5.4292
Å
Cell c
8.9071
Å
α angle
90.00
°
β angle
90.00
°
γ angle
122.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Pd4Rh
Li
4.00 · 28.6%
Pd
8.00 · 57.1%
Rh
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2228
eV/atom
Formation energy
-0.0789
eV/atom
Corrected total energy
-65.0055
eV
Raw total energy
-65.0055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
12.0920
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_2773_spg66

Decomposition

Li3Pd5 LiPd3 Rh

Computed at

2023-10-13 17:59:26

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: agm005992946).

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 agm005992946
data_agm005992946
_cell_length_a     5.42921
_cell_length_b     5.42921
_cell_length_c     8.90710
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.00575
_cell_volume       222.63999
_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
  Li1 Li 0.77913 0.00483 0.00000 1.00000
  Li2 Li 0.22087 0.99517 0.00000 1.00000
  Li3 Li 0.99517 0.22087 0.50000 1.00000
  Li4 Li 0.00483 0.77913 0.50000 1.00000
  Pd1 Pd 0.73315 0.46484 0.00000 1.00000
  Pd2 Pd 0.26685 0.53516 0.00000 1.00000
  Pd3 Pd 0.53516 0.26685 0.50000 1.00000
  Pd4 Pd 0.46484 0.73315 0.50000 1.00000
  Pd5 Pd 0.00000 0.50000 0.73430 1.00000
  Pd6 Pd 0.50000 0.00000 0.76570 1.00000
  Pd7 Pd 0.00000 0.50000 0.26570 1.00000
  Pd8 Pd 0.50000 0.00000 0.23430 1.00000
  Rh1 Rh 0.50000 0.50000 0.75000 1.00000
  Rh2 Rh 0.50000 0.50000 0.25000 1.00000
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