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Li2La3Pd4

Alexandria ALEX

Alex-ID: agm005648087 · Space group: C2/m (#12)

Basic Information

Formula
Li2La3Pd4
Alex-ID
agm005648087
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
200.58
ų
Cell a
4.4105
Å
Cell b
6.0655
Å
Cell c
8.6299
Å
α angle
70.72
°
β angle
75.19
°
γ angle
68.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2La3Pd4
Li
2.00 · 22.2%
La
3.00 · 33.3%
Pd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
-0.6491
eV/atom
Corrected total energy
-45.2235
eV
Raw total energy
-45.2235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5363
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_664_spg12

Decomposition

LaPd Li2Pd

Computed at

2023-06-27 08:59:58.910777

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: agm005648087).

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 agm005648087
data_agm005648087
_cell_length_a     4.41050
_cell_length_b     6.06554
_cell_length_c     8.62985
_cell_angle_alpha  70.72048
_cell_angle_beta   75.19455
_cell_angle_gamma  68.68035
_cell_volume       200.58189
_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 0.32300 0.00422 0.34978 1.00000
  Li2 Li 0.67700 0.99578 0.65022 1.00000
  La1 La 0.36479 0.57199 0.69844 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  La3 La 0.63521 0.42801 0.30156 1.00000
  Pd1 Pd 0.28900 0.35266 0.06934 1.00000
  Pd2 Pd 0.71100 0.64734 0.93066 1.00000
  Pd3 Pd 0.07587 0.24913 0.59914 1.00000
  Pd4 Pd 0.92413 0.75087 0.40086 1.00000
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