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Sr(LaPd2)2

Alexandria ALEX

Alex-ID: agm014609452 · Space group: Immm (#71)

Basic Information

Formula
Sr(LaPd2)2
Alex-ID
agm014609452
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
176.67
ų
Cell a
9.9731
Å
Cell b
9.9731
Å
Cell c
9.9731
Å
α angle
156.19
°
β angle
153.79
°
γ angle
35.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(LaPd2)2
Sr
1.00 · 14.3%
La
2.00 · 28.6%
Pd
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
-0.7558
eV/atom
Corrected total energy
-37.6063
eV
Raw total energy
-37.6063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0737
eV
DOS at Fermi level
3.7336
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_74_spg44

Decomposition

SrLaPd2 La3Pd5 SrPd

Computed at

2025-05-29 15:22:48

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: agm014609452).

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 agm014609452
data_agm014609452
_cell_length_a     9.97312
_cell_length_b     9.97312
_cell_length_c     9.97312
_cell_angle_alpha  156.18835
_cell_angle_beta   153.79006
_cell_angle_gamma  35.70238
_cell_volume       176.66550
_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 0.50000 0.00000 0.50000 1.00000
  La1 La 0.81755 0.81755 0.00000 1.00000
  La2 La 0.18245 0.18245 0.00000 1.00000
  Pd1 Pd 0.65822 0.65822 0.00000 1.00000
  Pd2 Pd 0.34178 0.34178 0.00000 1.00000
  Pd3 Pd 0.07077 0.57077 0.50000 1.00000
  Pd4 Pd 0.92923 0.42923 0.50000 1.00000
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