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Cs3(H2Pd)2

Alexandria ALEX

Alex-ID: agm005657982 · Space group: C2/c (#15)

Basic Information

Formula
Cs3(H2Pd)2
Alex-ID
agm005657982
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
446.94
ų
Cell a
6.3632
Å
Cell b
8.3888
Å
Cell c
8.3888
Å
α angle
88.26
°
β angle
92.20
°
γ angle
92.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(H2Pd)2
Cs
6.00 · 33.3%
H
8.00 · 44.4%
Pd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1698
eV/atom
Formation energy
-0.1561
eV/atom
Corrected total energy
-54.6373
eV
Raw total energy
-54.6373
eV

Electronic Structure

Indirect band gap
0.0986
eV
Direct band gap
0.1630
eV
DOS at Fermi level
4.3738
Total magnetisation
1.9438
μB

Additional Information

Prototype ID

A2B3C4_1026_spg15

Decomposition

CsH2Pd Cs2H2Pd

Computed at

2023-06-30 19:48:50.115901

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: agm005657982).

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 agm005657982
data_agm005657982
_cell_length_a     6.36319
_cell_length_b     8.38875
_cell_length_c     8.38875
_cell_angle_alpha  88.26328
_cell_angle_beta   92.19574
_cell_angle_gamma  92.19578
_cell_volume       446.94096
_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 0.90493 0.98505 0.73870 1.00000
  Cs2 Cs 0.59507 0.26130 0.01495 1.00000
  Cs3 Cs 0.09507 0.01495 0.26130 1.00000
  Cs4 Cs 0.40493 0.73870 0.98505 1.00000
  Cs5 Cs 0.25000 0.38995 0.61005 1.00000
  Cs6 Cs 0.75000 0.61005 0.38995 1.00000
  H1 H 0.42656 0.05557 0.73870 1.00000
  H2 H 0.07344 0.26130 0.94443 1.00000
  H3 H 0.57344 0.94443 0.26130 1.00000
  H4 H 0.92656 0.73870 0.05557 1.00000
  H5 H 0.31413 0.75272 0.48917 1.00000
  H6 H 0.18587 0.51083 0.24728 1.00000
  H7 H 0.68587 0.24728 0.51083 1.00000
  H8 H 0.81413 0.48917 0.75272 1.00000
  Pd1 Pd 0.37856 0.90761 0.60733 1.00000
  Pd2 Pd 0.12144 0.39267 0.09239 1.00000
  Pd3 Pd 0.62144 0.09239 0.39267 1.00000
  Pd4 Pd 0.87856 0.60733 0.90761 1.00000
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