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Li4As3Pd4

Alexandria ALEX

Alex-ID: agm005707586 · Space group: Immm (#71)

Basic Information

Formula
Li4As3Pd4
Alex-ID
agm005707586
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
167.62
ų
Cell a
2.9764
Å
Cell b
4.2803
Å
Cell c
13.4137
Å
α angle
80.85
°
β angle
83.56
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4As3Pd4
Li
4.00 · 36.4%
As
3.00 · 27.3%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0939
eV/atom
Formation energy
-0.5044
eV/atom
Corrected total energy
-47.9240
eV
Raw total energy
-47.9240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_105_spg12

Decomposition

LiAsPd2 Li2AsPd Li4As6Pd7

Computed at

2023-06-29 20:33:35.209846

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: agm005707586).

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 agm005707586
data_agm005707586
_cell_length_a     2.97636
_cell_length_b     4.28029
_cell_length_c     13.41366
_cell_angle_alpha  80.85460
_cell_angle_beta   83.55617
_cell_angle_gamma  90.03558
_cell_volume       167.61795
_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 0.55400 0.55301 0.89357 1.00000
  Li2 Li 0.44597 0.44696 0.10643 1.00000
  Li3 Li 0.32086 0.82231 0.35500 1.00000
  Li4 Li 0.67911 0.17767 0.64500 1.00000
  As1 As 0.14879 0.64880 0.70321 1.00000
  As2 As 0.85118 0.35117 0.29679 1.00000
  As3 As 0.99999 0.99999 0.00000 1.00000
  Pd1 Pd 0.09492 0.09483 0.81109 1.00000
  Pd2 Pd 0.27204 0.27228 0.45526 1.00000
  Pd3 Pd 0.72794 0.72769 0.54474 1.00000
  Pd4 Pd 0.90506 0.90515 0.18891 1.00000
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