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Sb8PdPt2

Alexandria ALEX

Alex-ID: agm005995941 · Space group: C2/m (#12)

Basic Information

Formula
Sb8PdPt2
Alex-ID
agm005995941
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.75
ų
Cell a
4.7178
Å
Cell b
8.9754
Å
Cell c
8.4701
Å
α angle
111.20
°
β angle
106.33
°
γ angle
90.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb8PdPt2
Sb
8.00 · 72.7%
Pd
1.00 · 9.1%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2705
eV/atom
Formation energy
-0.0870
eV/atom
Corrected total energy
-51.3045
eV
Raw total energy
-51.3045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0471
eV
DOS at Fermi level
4.0451
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1912_spg12

Decomposition

Sb2Pd Sb2Pt Sb

Computed at

2023-09-29 12:36:34

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: agm005995941).

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 agm005995941
data_agm005995941
_cell_length_a     4.71781
_cell_length_b     8.97541
_cell_length_c     8.47012
_cell_angle_alpha  111.20419
_cell_angle_beta   106.32774
_cell_angle_gamma  90.08296
_cell_volume       318.75370
_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 0.08038 0.64291 0.16000 1.00000
  Sb2 Sb 0.91962 0.35709 0.83998 1.00000
  Sb3 Sb 0.55052 0.86856 0.10243 1.00000
  Sb4 Sb 0.17118 0.21852 0.34403 1.00000
  Sb5 Sb 0.37172 0.62567 0.74127 1.00000
  Sb6 Sb 0.44948 0.13144 0.89755 1.00000
  Sb7 Sb 0.82882 0.78148 0.65595 1.00000
  Sb8 Sb 0.62828 0.37433 0.25871 1.00000
  Pd1 Pd 1.00000 0.00000 0.99999 1.00000
  Pt1 Pt 0.34511 0.32020 0.69315 1.00000
  Pt2 Pt 0.65490 0.67980 0.30684 1.00000
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