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CsGeH6Pd

Alexandria ALEX

Alex-ID: agm007666247 · Space group: P1 (#1)

Basic Information

Formula
CsGeH6Pd
Alex-ID
agm007666247
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
122.91
ų
Cell a
3.8174
Å
Cell b
6.5162
Å
Cell c
5.1876
Å
α angle
107.73
°
β angle
89.39
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsGeH6Pd
Cs
1.00 · 11.1%
Ge
1.00 · 11.1%
H
6.00 · 66.7%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1366
eV/atom
Formation energy
-0.0959
eV/atom
Corrected total energy
-30.9679
eV
Raw total energy
-30.9679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8519
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_148_spg1

Decomposition

Cs2H6Pd GePd GeH8 CsGeH3

Computed at

2024-02-09 08:53:17

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: agm007666247).

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 agm007666247
data_agm007666247
_cell_length_a     3.81737
_cell_length_b     6.51615
_cell_length_c     5.18762
_cell_angle_alpha  107.72719
_cell_angle_beta   89.38563
_cell_angle_gamma  90.05996
_cell_volume       122.90525
_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 0.66431 0.69659 0.41272 1.00000
  Ge1 Ge 0.08109 0.22538 0.68134 1.00000
  H1 H 0.16831 0.81779 0.93507 1.00000
  H2 H 0.19990 0.45786 0.69638 1.00000
  H3 H 0.21300 0.05501 0.38226 1.00000
  H4 H 0.16425 0.34935 0.15320 1.00000
  H5 H 0.68138 0.23830 0.62820 1.00000
  H6 H 0.66194 0.07519 0.05262 1.00000
  Pd1 Pd 0.16566 0.08472 0.05816 1.00000
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