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Sb8PdPt4

Alexandria ALEX

Alex-ID: agm098141663 · Space group: P-3m1 (#164)

Basic Information

Formula
Sb8PdPt4
Alex-ID
agm098141663
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
310.20
ų
Cell a
5.4918
Å
Cell b
8.0758
Å
Cell c
8.0759
Å
α angle
120.00
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb8PdPt4
Sb
8.00 · 61.5%
Pd
1.00 · 7.7%
Pt
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1067
eV/atom
Formation energy
-0.3639
eV/atom
Corrected total energy
-67.2554
eV
Raw total energy
-67.2554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
7.4892
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_190_spg12

Decomposition

Sb2Pt Sb3Pd8 SbPt

Computed at

2025-06-18 02:31:18

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: agm098141663).

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 agm098141663
data_agm098141663
_cell_length_a     5.49182
_cell_length_b     8.07580
_cell_length_c     8.07592
_cell_angle_alpha  119.99712
_cell_angle_beta   89.99473
_cell_angle_gamma  90.00324
_cell_volume       310.19683
_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 0.25149 0.17274 0.34555 1.00000
  Sb2 Sb 0.25138 0.17283 0.82715 1.00000
  Sb3 Sb 0.27520 0.66658 0.33338 1.00000
  Sb4 Sb 0.25152 0.65448 0.82727 1.00000
  Sb5 Sb 0.74859 0.34565 0.17285 1.00000
  Sb6 Sb 0.72480 0.33324 0.66673 1.00000
  Sb7 Sb 0.74844 0.82724 0.17274 1.00000
  Sb8 Sb 0.74857 0.82715 0.65438 1.00000
  Pd1 Pd 0.50001 0.00021 0.99988 1.00000
  Pt1 Pt 1.00000 0.99995 0.00002 1.00000
  Pt2 Pt 0.99998 0.99992 0.49994 1.00000
  Pt3 Pt 0.99999 0.50005 0.00005 1.00000
  Pt4 Pt 0.00003 0.49995 0.50007 1.00000
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