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La3Ga3Pd8

Alexandria ALEX

Alex-ID: agm005687732 · Space group: C2/m (#12)

Basic Information

Formula
La3Ga3Pd8
Alex-ID
agm005687732
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.94
ų
Cell a
4.4570
Å
Cell b
8.3477
Å
Cell c
8.5013
Å
α angle
65.87
°
β angle
74.80
°
γ angle
74.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ga3Pd8
La
3.00 · 21.4%
Ga
3.00 · 21.4%
Pd
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-0.8275
eV/atom
Corrected total energy
-76.9977
eV
Raw total energy
-76.9977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
5.8610
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

LaGaPd2 La4GaPd12 La(Ga2Pd3)2

Computed at

2023-06-29 09:56:26.657955

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: agm005687732).

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 agm005687732
data_agm005687732
_cell_length_a     4.45701
_cell_length_b     8.34766
_cell_length_c     8.50127
_cell_angle_alpha  65.87238
_cell_angle_beta   74.80303
_cell_angle_gamma  74.51643
_cell_volume       273.94393
_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 0.29565 0.73355 0.67515 1.00000
  La2 La 0.70435 0.26645 0.32485 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.67273 0.65798 0.99656 1.00000
  Ga3 Ga 0.32727 0.34202 0.00344 1.00000
  Pd1 Pd 0.12075 0.15977 0.59872 1.00000
  Pd2 Pd 0.87925 0.84023 0.40128 1.00000
  Pd3 Pd 0.87153 0.42012 0.83682 1.00000
  Pd4 Pd 0.12847 0.57988 0.16318 1.00000
  Pd5 Pd 0.50365 0.66871 0.32398 1.00000
  Pd6 Pd 0.49635 0.33129 0.67602 1.00000
  Pd7 Pd 0.34663 0.04665 0.26008 1.00000
  Pd8 Pd 0.65337 0.95335 0.73992 1.00000
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