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Cs3(PdPt2)2

Alexandria ALEX

Alex-ID: agm005668451 · Space group: C2/m (#12)

Basic Information

Formula
Cs3(PdPt2)2
Alex-ID
agm005668451
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
255.40
ų
Cell a
4.5884
Å
Cell b
6.8391
Å
Cell c
9.3098
Å
α angle
110.55
°
β angle
90.00
°
γ angle
109.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(PdPt2)2
Cs
3.00 · 33.3%
Pd
2.00 · 22.2%
Pt
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1104
eV/atom
Formation energy
-0.0353
eV/atom
Corrected total energy
-37.6248
eV
Raw total energy
-37.6248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1335
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C4_134_spg12

Decomposition

Cs2Pd2Pt Cs2Pt3 Pd

Computed at

2023-06-27 20:42:11.005977

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: agm005668451).

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 agm005668451
data_agm005668451
_cell_length_a     4.58837
_cell_length_b     6.83907
_cell_length_c     9.30980
_cell_angle_alpha  110.54948
_cell_angle_beta   90.00000
_cell_angle_gamma  109.60004
_cell_volume       255.39719
_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 0.36770 0.73540 0.63745 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Cs3 Cs 0.63230 0.26460 0.36255 1.00000
  Pd1 Pd 0.34358 0.68715 0.22587 1.00000
  Pd2 Pd 0.65643 0.31285 0.77413 1.00000
  Pt1 Pt 0.76926 0.53853 0.08199 1.00000
  Pt2 Pt 0.08532 0.17063 0.62454 1.00000
  Pt3 Pt 0.91468 0.82937 0.37546 1.00000
  Pt4 Pt 0.23074 0.46147 0.91801 1.00000
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