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Sb(HPd)3

Alexandria ALEX

Alex-ID: agm098947157 · Space group: P-1 (#2)

Basic Information

Formula
Sb(HPd)3
Alex-ID
agm098947157
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
167.45
ų
Cell a
4.3398
Å
Cell b
6.3679
Å
Cell c
6.5208
Å
α angle
72.33
°
β angle
77.85
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb(HPd)3
Sb
2.00 · 14.3%
H
6.00 · 42.9%
Pd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0754
eV/atom
Formation energy
-0.1846
eV/atom
Corrected total energy
-61.4240
eV
Raw total energy
-61.4240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0355
eV
DOS at Fermi level
3.5365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_2588_spg2

Decomposition

H4Pd Sb3Pd8 Sb8Pd11

Computed at

2025-05-27 16:10:44

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: agm098947157).

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 agm098947157
data_agm098947157
_cell_length_a     4.33981
_cell_length_b     6.36792
_cell_length_c     6.52082
_cell_angle_alpha  72.33276
_cell_angle_beta   77.84772
_cell_angle_gamma  90.05971
_cell_volume       167.45090
_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 0.81846 0.31819 0.26822 1.00000
  Sb2 Sb 0.18154 0.68182 0.73179 1.00000
  H1 H 0.31111 0.17766 0.06467 1.00000
  H2 H 0.68887 0.82232 0.93532 1.00000
  H3 H 0.91847 0.16471 0.77801 1.00000
  H4 H 0.08154 0.83529 0.22199 1.00000
  H5 H 0.41840 0.17156 0.76467 1.00000
  H6 H 0.58159 0.82844 0.23534 1.00000
  Pd1 Pd 0.36484 0.65812 0.11240 1.00000
  Pd2 Pd 0.63517 0.34187 0.88760 1.00000
  Pd3 Pd 0.77005 0.66206 0.43206 1.00000
  Pd4 Pd 0.22994 0.33796 0.56792 1.00000
  Pd5 Pd 0.29926 0.00975 0.32953 1.00000
  Pd6 Pd 0.70073 0.99026 0.67049 1.00000
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