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Cs2AgPd

Alexandria ALEX

Alex-ID: agm005497255 · Space group: I-42d (#122)

Basic Information

Formula
Cs2AgPd
Alex-ID
agm005497255
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
404.81
ų
Cell a
9.0617
Å
Cell b
9.0617
Å
Cell c
9.0617
Å
α angle
95.12
°
β angle
95.12
°
γ angle
145.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2AgPd
Cs
4.00 · 50.0%
Ag
2.00 · 25.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1393
eV/atom
Formation energy
0.1067
eV/atom
Corrected total energy
-18.6599
eV
Raw total energy
-18.6599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9353
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

Ag2Pd Cs2AgPd2 Cs

Computed at

2023-03-19 03:02:06.066612

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: agm005497255).

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 agm005497255
data_agm005497255
_cell_length_a     9.06169
_cell_length_b     9.06169
_cell_length_c     9.06169
_cell_angle_alpha  95.11723
_cell_angle_beta   95.11723
_cell_angle_gamma  145.24651
_cell_volume       404.80947
_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 0.28706 0.16206 1.00000
  Cs2 Cs 0.12500 0.46294 0.83794 1.00000
  Cs3 Cs 0.71294 0.87500 0.33794 1.00000
  Cs4 Cs 0.53706 0.37500 0.66206 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.25000 0.75000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.75000 0.25000 0.50000 1.00000
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