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La(As2Pd3)2

Alexandria ALEX

Alex-ID: agm003662300 · Space group: P-6m2 (#187)

Basic Information

Formula
La(As2Pd3)2
Alex-ID
agm003662300
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
194.53
ų
Cell a
4.1259
Å
Cell b
7.3786
Å
Cell c
7.3786
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(As2Pd3)2
La
1.00 · 9.1%
As
4.00 · 36.4%
Pd
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-0.5935
eV/atom
Corrected total energy
-61.2113
eV
Raw total energy
-61.2113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

La5As12Pd19 La2As7Pd12 As2Pd

Computed at

2022-04-08 10:18:51.545151

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: agm003662300).

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 agm003662300
data_agm003662300
_cell_length_a     4.12586
_cell_length_b     7.37860
_cell_length_c     7.37860
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.53298
_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 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.80950 0.61900 1.00000
  As2 As 0.50000 0.38100 0.19050 1.00000
  As3 As 0.50000 0.80950 0.19050 1.00000
  As4 As 0.00000 0.33333 0.66667 1.00000
  Pd1 Pd 0.00000 0.53572 0.07144 1.00000
  Pd2 Pd 0.50000 0.60093 0.80046 1.00000
  Pd3 Pd 0.00000 0.53572 0.46428 1.00000
  Pd4 Pd 0.00000 0.92856 0.46428 1.00000
  Pd5 Pd 0.50000 0.19954 0.80046 1.00000
  Pd6 Pd 0.50000 0.19954 0.39907 1.00000
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