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La4Pd2I5

Alexandria ALEX

Alex-ID: agm005662884 · Space group: Immm (#71)

Basic Information

Formula
La4Pd2I5
Alex-ID
agm005662884
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
386.99
ų
Cell a
4.1499
Å
Cell b
9.1790
Å
Cell c
11.3392
Å
α angle
113.88
°
β angle
100.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pd2I5
La
4.00 · 36.4%
Pd
2.00 · 18.2%
I
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1357
eV/atom
Formation energy
-1.1151
eV/atom
Corrected total energy
-50.1127
eV
Raw total energy
-50.1127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.1924
Total magnetisation
0.9204
μB

Additional Information

Prototype ID

A2B4C5_178_spg71

Decomposition

La2I5 LaPd

Computed at

2023-06-22 08:59:27.332097

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: agm005662884).

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 agm005662884
data_agm005662884
_cell_length_a     4.14994
_cell_length_b     9.17900
_cell_length_c     11.33919
_cell_angle_alpha  113.87524
_cell_angle_beta   100.54397
_cell_angle_gamma  90.00001
_cell_volume       386.98563
_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 1.00000 0.29417 1.00000 1.00000
  La2 La 0.69755 0.69755 0.39510 1.00000
  La3 La 0.00000 0.70583 0.00000 1.00000
  La4 La 0.30245 0.30245 0.60490 1.00000
  Pd1 Pd 0.43420 0.43420 0.86840 1.00000
  Pd2 Pd 0.56580 0.56580 0.13160 1.00000
  I1 I 0.83479 0.05705 0.66958 1.00000
  I2 I 0.83479 0.61253 0.66958 1.00000
  I3 I 0.16521 0.38747 0.33042 1.00000
  I4 I 0.16521 0.94295 0.33042 1.00000
  I5 I 0.50000 0.00000 0.00000 1.00000
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