Navigation

HEAS Data Platform · Materials Science Database

LiPdRh2C

Alexandria ALEX

Alex-ID: agm001663012 · Space group: P4/mmm (#123)

Basic Information

Formula
LiPdRh2C
Alex-ID
agm001663012
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
67.38
ų
Cell a
4.0239
Å
Cell b
4.0239
Å
Cell c
4.1615
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPdRh2C
C
1.00 · 20.0%
Rh
2.00 · 40.0%
Pd
1.00 · 20.0%
Li
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1490
eV/atom
Formation energy
-0.0341
eV/atom
Corrected total energy
-31.2039
eV
Raw total energy
-31.2039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8993
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

C LiPd Rh

Computed at

2020-03-17 19:55:13

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: agm001663012).

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 agm001663012
data_agm001663012
_cell_length_a     4.02386
_cell_length_b     4.02386
_cell_length_c     4.16150
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       67.38079
_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
  C1 C 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Li1 Li 0.50000 0.50000 0.50000 1.00000
Get direct link