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Sr2La2Pd5

Alexandria ALEX

Alex-ID: agm009761206 · Space group: C2/m (#12)

Basic Information

Formula
Sr2La2Pd5
Alex-ID
agm009761206
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
244.37
ų
Cell a
7.6141
Å
Cell b
7.6141
Å
Cell c
8.7842
Å
α angle
61.67
°
β angle
61.67
°
γ angle
33.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2La2Pd5
Sr
2.00 · 22.2%
La
2.00 · 22.2%
Pd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1083
eV/atom
Formation energy
-0.6380
eV/atom
Corrected total energy
-44.9400
eV
Raw total energy
-44.9400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0338
eV
DOS at Fermi level
4.8468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_207_spg12

Decomposition

SrLaPd2 La3Pd5 SrPd

Computed at

2024-04-06 15:02:35

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: agm009761206).

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 agm009761206
data_agm009761206
_cell_length_a     7.61410
_cell_length_b     7.61410
_cell_length_c     8.78423
_cell_angle_alpha  61.67264
_cell_angle_beta   61.67264
_cell_angle_gamma  33.53614
_cell_volume       244.36805
_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
  Sr1 Sr 0.85815 0.85815 0.50871 1.00000
  Sr2 Sr 0.14185 0.14185 0.49129 1.00000
  La1 La 0.61915 0.61915 0.08309 1.00000
  La2 La 0.38085 0.38085 0.91691 1.00000
  Pd1 Pd 0.61205 0.61205 0.76496 1.00000
  Pd2 Pd 0.38795 0.38795 0.23504 1.00000
  Pd3 Pd 0.77651 0.77651 0.20339 1.00000
  Pd4 Pd 0.22349 0.22349 0.79661 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
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