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La4Cu2Pd5

Alexandria ALEX

Alex-ID: agm005658327 · Space group: P2/m (#10)

Basic Information

Formula
La4Cu2Pd5
Alex-ID
agm005658327
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
248.50
ų
Cell a
4.0101
Å
Cell b
7.3162
Å
Cell c
8.4704
Å
α angle
89.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Cu2Pd5
La
4.00 · 36.4%
Cu
2.00 · 18.2%
Pd
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-0.6772
eV/atom
Corrected total energy
-61.4425
eV
Raw total energy
-61.4425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0323
eV
DOS at Fermi level
4.7767
Total magnetisation
-0.0025
μB

Additional Information

Prototype ID

A2B4C5_206_spg10

Decomposition

La3Pd5 Cu LaPd

Computed at

2023-06-25 15:01:24.624189

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: agm005658327).

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 agm005658327
data_agm005658327
_cell_length_a     4.01010
_cell_length_b     7.31616
_cell_length_c     8.47044
_cell_angle_alpha  89.43058
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       248.49820
_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 0.50000 0.26269 0.62325 1.00000
  La2 La 0.50000 0.76355 0.87651 1.00000
  La3 La 0.50000 0.73731 0.37675 1.00000
  La4 La 0.50000 0.23645 0.12349 1.00000
  Cu1 Cu 0.00000 0.91889 0.62552 1.00000
  Cu2 Cu 0.00000 0.08111 0.37448 1.00000
  Pd1 Pd 0.00000 0.43804 0.33793 1.00000
  Pd2 Pd 0.00000 0.86494 0.13030 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pd4 Pd 0.00000 0.13506 0.86970 1.00000
  Pd5 Pd 0.00000 0.56196 0.66207 1.00000
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