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Cs2CuPd

Alexandria ALEX

Alex-ID: agm005495414 · Space group: I-42d (#122)

Basic Information

Formula
Cs2CuPd
Alex-ID
agm005495414
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
394.61
ų
Cell a
9.2253
Å
Cell b
9.2253
Å
Cell c
9.2253
Å
α angle
94.22
°
β angle
94.22
°
γ angle
148.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CuPd
Cs
4.00 · 50.0%
Cu
2.00 · 25.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2804
eV/atom
Formation energy
0.2413
eV/atom
Corrected total energy
-20.2009
eV
Raw total energy
-20.2009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.5636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

Cu7Pd5 Cs Cs2Pd3

Computed at

2023-03-18 20:45:29.893117

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: agm005495414).

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 agm005495414
data_agm005495414
_cell_length_a     9.22532
_cell_length_b     9.22532
_cell_length_c     9.22532
_cell_angle_alpha  94.21971
_cell_angle_beta   94.21971
_cell_angle_gamma  148.52166
_cell_volume       394.60773
_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
  Cs1 Cs 0.62500 0.94415 0.81915 1.00000
  Cs2 Cs 0.12500 0.80585 0.18085 1.00000
  Cs3 Cs 0.05585 0.87500 0.68085 1.00000
  Cs4 Cs 0.19415 0.37500 0.31915 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.25000 0.75000 0.50000 1.00000
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