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La3(AsPd)4

Alexandria ALEX

Alex-ID: agm005708128 · Space group: Immm (#71)

Basic Information

Formula
La3(AsPd)4
Alex-ID
agm005708128
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
236.56
ų
Cell a
4.3727
Å
Cell b
4.2451
Å
Cell c
13.1030
Å
α angle
99.32
°
β angle
99.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(AsPd)4
La
3.00 · 27.3%
As
4.00 · 36.4%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0339
eV/atom
Formation energy
-1.0857
eV/atom
Corrected total energy
-66.0939
eV
Raw total energy
-66.0939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

LaAsPd La(AsPd)2

Computed at

2023-06-29 19:34:32.038121

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: agm005708128).

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 agm005708128
data_agm005708128
_cell_length_a     4.37274
_cell_length_b     4.24510
_cell_length_c     13.10295
_cell_angle_alpha  99.32244
_cell_angle_beta   99.60537
_cell_angle_gamma  89.99999
_cell_volume       236.55795
_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 0.34833 0.84833 0.69665 1.00000
  La2 La 0.65167 0.15167 0.30335 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  As1 As 0.80714 0.30714 0.61427 1.00000
  As2 As 0.44947 0.44947 0.89895 1.00000
  As3 As 0.55053 0.55053 0.10105 1.00000
  As4 As 0.19286 0.69286 0.38573 1.00000
  Pd1 Pd 0.25173 0.25173 0.50345 1.00000
  Pd2 Pd 0.09504 0.59504 0.19008 1.00000
  Pd3 Pd 0.90496 0.40496 0.80992 1.00000
  Pd4 Pd 0.74827 0.74827 0.49655 1.00000
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