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Cs8SbAu6

Alexandria ALEX

Alex-ID: agm072974658 · Space group: R-3 (#148)

Basic Information

Formula
Cs8SbAu6
Alex-ID
agm072974658
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
751.23
ų
Cell a
9.0921
Å
Cell b
9.0921
Å
Cell c
9.0921
Å
α angle
88.95
°
β angle
88.95
°
γ angle
88.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs8SbAu6
Cs
8.00 · 53.3%
Sb
1.00 · 6.7%
Au
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1667
eV/atom
Formation energy
-0.2025
eV/atom
Corrected total energy
-33.6754
eV
Raw total energy
-33.6754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.8861
Total magnetisation
0.8605
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Cs2SbAu Cs5SbAu2 CsAu

Computed at

2024-10-07 06:27:27.855256

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: agm072974658).

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 agm072974658
data_agm072974658
_cell_length_a     9.09208
_cell_length_b     9.09208
_cell_length_c     9.09208
_cell_angle_alpha  88.95454
_cell_angle_beta   88.95454
_cell_angle_gamma  88.95454
_cell_volume       751.23362
_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
  Cs1 Cs 0.76330 0.76330 0.76330 1.00000
  Cs2 Cs 0.23670 0.23670 0.23670 1.00000
  Cs3 Cs 0.26402 0.63420 0.90854 1.00000
  Cs4 Cs 0.63420 0.90854 0.26402 1.00000
  Cs5 Cs 0.90854 0.26402 0.63420 1.00000
  Cs6 Cs 0.73598 0.36580 0.09146 1.00000
  Cs7 Cs 0.36580 0.09146 0.73598 1.00000
  Cs8 Cs 0.09146 0.73598 0.36580 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.72230 0.56358 0.43804 1.00000
  Au2 Au 0.56358 0.43804 0.72230 1.00000
  Au3 Au 0.43804 0.72230 0.56358 1.00000
  Au4 Au 0.27770 0.43642 0.56196 1.00000
  Au5 Au 0.43642 0.56196 0.27770 1.00000
  Au6 Au 0.56196 0.27770 0.43642 1.00000
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