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SrCu2Pd

Alexandria ALEX

Alex-ID: agm005776232 · Space group: Pmmn (#59)

Basic Information

Formula
SrCu2Pd
Alex-ID
agm005776232
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
164.80
ų
Cell a
4.3114
Å
Cell b
5.7831
Å
Cell c
6.6094
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCu2Pd
Sr
2.00 · 25.0%
Cu
4.00 · 50.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0706
eV/atom
Formation energy
-0.2305
eV/atom
Corrected total energy
-32.2480
eV
Raw total energy
-32.2480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
2.5368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3773_spg59

Decomposition

Cu SrPd

Computed at

2023-07-11 23:21:42.925204

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: agm005776232).

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 agm005776232
data_agm005776232
_cell_length_a     4.31143
_cell_length_b     5.78311
_cell_length_c     6.60944
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       164.79632
_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 0.88142 0.00000 1.00000
  Sr2 Sr 0.00000 0.11858 0.50000 1.00000
  Cu1 Cu 0.00000 0.60040 0.69587 1.00000
  Cu2 Cu 0.50000 0.39960 0.80413 1.00000
  Cu3 Cu 0.00000 0.60040 0.30413 1.00000
  Cu4 Cu 0.50000 0.39960 0.19587 1.00000
  Pd1 Pd 0.50000 0.68803 0.50000 1.00000
  Pd2 Pd 0.00000 0.31197 0.00000 1.00000
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