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LaInPd6

Alexandria ALEX

Alex-ID: agm003770710 · Space group: Pm-3 (#200)

Alexandria Database API

Basic Information

Formula
LaInPd6
Alex-ID
agm003770710
Elements
3
Sites
8
Space group
Pm-3 (#200)
Crystal system
cubic
Volume
146.00
ų
Cell a
5.2657
Å
Cell b
5.2657
Å
Cell c
5.2657
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaInPd6
La
1.00 · 12.5%
In
1.00 · 12.5%
Pd
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2034
eV/atom
Formation energy
-0.4229
eV/atom
Corrected total energy
-42.2371
eV
Raw total energy
-42.2371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1033
eV
DOS at Fermi level
3.4191
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_33_spg200

Decomposition

LaPd5 La8InPd24 InPd3

Computed at

2022-04-20 05:35:12.742568

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: agm003770710).

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 agm003770710
data_agm003770710
_cell_length_a     5.26567
_cell_length_b     5.26567
_cell_length_c     5.26567
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       146.00252
_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 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.75402 0.00000 1.00000
  Pd2 Pd 0.75402 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.24598 1.00000
  Pd4 Pd 0.24598 0.00000 0.50000 1.00000
  Pd5 Pd 0.50000 0.24598 0.00000 1.00000
  Pd6 Pd 0.00000 0.50000 0.75402 1.00000
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