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La3Ag2Pd3

Alexandria ALEX

Alex-ID: agm009353991 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
La3Ag2Pd3
Alex-ID
agm009353991
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
389.73
ų
Cell a
6.8200
Å
Cell b
6.8200
Å
Cell c
14.5299
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ag2Pd3
La
6.00 · 37.5%
Ag
4.00 · 25.0%
Pd
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0530
eV/atom
Formation energy
-0.6192
eV/atom
Corrected total energy
-82.0345
eV
Raw total energy
-82.0345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_64_spg63

Decomposition

La2AgPd2 LaAgPd

Computed at

2024-05-15 08:12:39.222325

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: agm009353991).

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 agm009353991
data_agm009353991
_cell_length_a     6.81995
_cell_length_b     6.81995
_cell_length_c     14.52988
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.78252
_cell_volume       389.72727
_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 0.57482 0.42518 0.89116 1.00000
  La2 La 0.42518 0.57482 0.39116 1.00000
  La3 La 0.57482 0.42518 0.60884 1.00000
  La4 La 0.42518 0.57482 0.10884 1.00000
  La5 La 0.83900 0.16100 0.75000 1.00000
  La6 La 0.16100 0.83900 0.25000 1.00000
  Ag1 Ag 0.73215 0.26785 0.42439 1.00000
  Ag2 Ag 0.26785 0.73215 0.92439 1.00000
  Ag3 Ag 0.73215 0.26785 0.07561 1.00000
  Ag4 Ag 0.26785 0.73215 0.57561 1.00000
  Pd1 Pd 0.90970 0.09030 0.94865 1.00000
  Pd2 Pd 0.09030 0.90970 0.44865 1.00000
  Pd3 Pd 0.90970 0.09030 0.55135 1.00000
  Pd4 Pd 0.09030 0.90970 0.05135 1.00000
  Pd5 Pd 0.15760 0.84240 0.75000 1.00000
  Pd6 Pd 0.84240 0.15760 0.25000 1.00000
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