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KSi2H10Pd

Alexandria ALEX

Alex-ID: agm081925394 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KSi2H10Pd
Alex-ID
agm081925394
Elements
4
Sites
28
Space group
P1 (#1)
Crystal system
triclinic
Volume
311.97
ų
Cell a
3.8880
Å
Cell b
6.7919
Å
Cell c
11.8763
Å
α angle
88.76
°
β angle
95.74
°
γ angle
90.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSi2H10Pd
K
2.00 · 7.1%
Si
4.00 · 14.3%
H
20.00 · 71.4%
Pd
2.00 · 7.1%

Energy & Stability

Energy above hull
0.1146
eV/atom
Formation energy
-0.1057
eV/atom
Corrected total energy
-102.0355
eV
Raw total energy
-102.0355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0772
eV
DOS at Fermi level
2.0774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D10_103_spg1

Decomposition

SiPd SiH4 K2SiH6 SiH20

Computed at

2025-05-27 22:22:36

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: agm081925394).

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 agm081925394
data_agm081925394
_cell_length_a     3.88803
_cell_length_b     6.79185
_cell_length_c     11.87630
_cell_angle_alpha  88.75564
_cell_angle_beta   95.74345
_cell_angle_gamma  90.11196
_cell_volume       311.96914
_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
  K1 K 0.77403 0.96334 0.02023 1.00000
  K2 K 0.83721 0.51885 0.49328 1.00000
  Si1 Si 0.21239 0.95138 0.70583 1.00000
  Si2 Si 0.05465 0.07779 0.31431 1.00000
  Si3 Si 0.23716 0.57246 0.18300 1.00000
  Si4 Si 0.39824 0.44205 0.79667 1.00000
  H1 H 0.43699 0.92813 0.81516 1.00000
  H2 H 0.98887 0.12447 0.71698 1.00000
  H3 H 0.29412 0.10544 0.22258 1.00000
  H4 H 0.81588 0.92010 0.26630 1.00000
  H5 H 0.37878 0.49837 0.29840 1.00000
  H6 H 0.85959 0.59365 0.19011 1.00000
  H7 H 0.60524 0.61518 0.76204 1.00000
  H8 H 0.09050 0.44122 0.70946 1.00000
  H9 H 0.79999 0.01681 0.48241 1.00000
  H10 H 0.33941 0.25559 0.50599 1.00000
  H11 H 0.52349 0.96193 0.63053 1.00000
  H12 H 0.31987 0.78097 0.45299 1.00000
  H13 H 0.25284 0.20606 0.95646 1.00000
  H14 H 0.78022 0.44362 0.97469 1.00000
  H15 H 0.24590 0.68425 0.96058 1.00000
  H16 H 0.33576 0.37010 0.12428 1.00000
  H17 H 0.00441 0.76794 0.69455 1.00000
  H18 H 0.84048 0.26236 0.30166 1.00000
  H19 H 0.59940 0.26490 0.76927 1.00000
  H20 H 0.38082 0.77578 0.17647 1.00000
  Pd1 Pd 0.26739 0.44378 0.98318 1.00000
  Pd2 Pd 0.32638 0.01348 0.49258 1.00000
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