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Sb2(H3Pd)3

Alexandria ALEX

Alex-ID: agm006198643 · Space group: P1 (#1)

Basic Information

Formula
Sb2(H3Pd)3
Alex-ID
agm006198643
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
181.90
ų
Cell a
16.7723
Å
Cell b
16.8102
Å
Cell c
5.1298
Å
α angle
48.91
°
β angle
131.19
°
γ angle
170.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb2(H3Pd)3
Sb
2.00 · 14.3%
Pd
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1416
eV/atom
Formation energy
-0.0222
eV/atom
Corrected total energy
-53.2914
eV
Raw total energy
-53.2914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1692
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_1359_spg1

Decomposition

H4Pd Sb8Pd11 H2

Computed at

2024-02-07 03:46:56

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: agm006198643).

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 agm006198643
data_agm006198643
_cell_length_a     16.77232
_cell_length_b     16.81015
_cell_length_c     5.12977
_cell_angle_alpha  48.90784
_cell_angle_beta   131.18694
_cell_angle_gamma  170.35951
_cell_volume       181.90453
_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
  Sb1 Sb 0.05413 0.43924 0.58997 1.00000
  Sb2 Sb 0.91550 0.53426 0.38538 1.00000
  Pd1 Pd 0.10925 0.39854 0.28600 1.00000
  Pd2 Pd 0.66343 0.85784 0.95590 1.00000
  Pd3 Pd 0.87636 0.56342 0.73616 1.00000
  H1 H 0.78948 0.73070 0.15966 1.00000
  H2 H 0.65909 0.86128 0.58278 1.00000
  H3 H 0.56050 0.93459 0.08551 1.00000
  H4 H 0.32631 0.10059 0.53804 1.00000
  H5 H 0.28967 0.19786 0.82010 1.00000
  H6 H 0.76432 0.76424 0.06272 1.00000
  H7 H 0.36013 0.26472 0.68663 1.00000
  H8 H 0.42521 0.02710 0.91945 1.00000
  H9 H 0.20661 0.32563 0.19168 1.00000
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