Navigation

HEAS Data Platform · Materials Science Database

Sb6PdAu

Alexandria ALEX

Alex-ID: agm005802904 · Space group: C2/m (#12)

Basic Information

Formula
Sb6PdAu
Alex-ID
agm005802904
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
459.07
ų
Cell a
8.4102
Å
Cell b
8.4102
Å
Cell c
8.4243
Å
α angle
109.38
°
β angle
109.37
°
γ angle
109.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb6PdAu
Sb
12.00 · 75.0%
Pd
2.00 · 12.5%
Au
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
-0.1218
eV/atom
Corrected total energy
-68.3571
eV
Raw total energy
-68.3571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
8.3111
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_89_spg12

Decomposition

Sb8Pd3Au Sb2Au Sb

Computed at

2023-07-25 01:25:56.824305

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: agm005802904).

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 agm005802904
data_agm005802904
_cell_length_a     8.41015
_cell_length_b     8.41015
_cell_length_c     8.42429
_cell_angle_alpha  109.38343
_cell_angle_beta   109.37230
_cell_angle_gamma  109.59022
_cell_volume       459.07134
_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 0.14827 0.64679 0.79506 1.00000
  Sb2 Sb 0.85173 0.35321 0.20494 1.00000
  Sb3 Sb 0.84262 0.65617 0.49878 1.00000
  Sb4 Sb 0.15738 0.34383 0.50122 1.00000
  Sb5 Sb 0.80457 0.14677 0.64479 1.00000
  Sb6 Sb 0.19543 0.85323 0.35521 1.00000
  Sb7 Sb 0.49802 0.84022 0.64479 1.00000
  Sb8 Sb 0.50198 0.15978 0.35521 1.00000
  Sb9 Sb 0.65797 0.80450 0.15886 1.00000
  Sb10 Sb 0.34203 0.19550 0.84114 1.00000
  Sb11 Sb 0.64564 0.49911 0.84114 1.00000
  Sb12 Sb 0.35436 0.50089 0.15886 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.50000 0.00000 1.00000
  Au2 Au 0.50000 0.00000 0.00000 1.00000
Get direct link