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La2GaPd3

Alexandria ALEX

Alex-ID: agm012063243 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
La2GaPd3
Alex-ID
agm012063243
Elements
3
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
137.34
ų
Cell a
3.8542
Å
Cell b
4.4284
Å
Cell c
8.0467
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2GaPd3
La
2.00 · 33.3%
Ga
1.00 · 16.7%
Pd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-0.8332
eV/atom
Corrected total energy
-33.4621
eV
Raw total energy
-33.4621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_129_spg115

Decomposition

LaGaPd2 LaGaPd La3Pd5

Computed at

2025-04-13 16:02:34

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: agm012063243).

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 agm012063243
data_agm012063243
_cell_length_a     3.85420
_cell_length_b     4.42839
_cell_length_c     8.04666
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       137.33971
_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 0.50000 0.00000 0.99018 1.00000
  La2 La 0.50000 0.50000 0.51767 1.00000
  Ga1 Ga 0.00000 0.00000 0.32653 1.00000
  Pd1 Pd 0.00000 0.50000 0.84331 1.00000
  Pd2 Pd 0.00000 0.50000 0.18081 1.00000
  Pd3 Pd 0.00000 0.00000 0.64149 1.00000
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