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La3(PPd)4

Alexandria ALEX

Alex-ID: agm005708189 · Space group: Immm (#71)

Basic Information

Formula
La3(PPd)4
Alex-ID
agm005708189
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
216.47
ų
Cell a
4.1977
Å
Cell b
4.1953
Å
Cell c
12.6452
Å
α angle
99.56
°
β angle
99.54
°
γ angle
90.03
°

Composition

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

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-1.1578
eV/atom
Corrected total energy
-69.9290
eV
Raw total energy
-69.9290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

La(PPd)2 LaPPd

Computed at

2023-07-02 01:34:20.737214

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: agm005708189).

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 agm005708189
data_agm005708189
_cell_length_a     4.19768
_cell_length_b     4.19531
_cell_length_c     12.64521
_cell_angle_alpha  99.55508
_cell_angle_beta   99.53726
_cell_angle_gamma  90.03482
_cell_volume       216.47388
_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 0.35023 0.85045 0.70053 1.00000
  La2 La 0.64977 0.14955 0.29947 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  P1 P 0.80719 0.30718 0.61468 1.00000
  P2 P 0.45323 0.45331 0.90614 1.00000
  P3 P 0.54677 0.54669 0.09386 1.00000
  P4 P 0.19281 0.69282 0.38532 1.00000
  Pd1 Pd 0.25105 0.25142 0.50169 1.00000
  Pd2 Pd 0.09438 0.59466 0.18935 1.00000
  Pd3 Pd 0.90562 0.40534 0.81065 1.00000
  Pd4 Pd 0.74895 0.74858 0.49831 1.00000
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