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Cs6PbAu3

Alexandria ALEX

Alex-ID: agm005997624 · Space group: R3 (#146)

Basic Information

Formula
Cs6PbAu3
Alex-ID
agm005997624
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
512.25
ų
Cell a
8.1885
Å
Cell b
8.1885
Å
Cell c
8.1885
Å
α angle
76.97
°
β angle
76.97
°
γ angle
76.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6PbAu3
Cs
6.00 · 60.0%
Pb
1.00 · 10.0%
Au
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0727
eV/atom
Formation energy
-0.1905
eV/atom
Corrected total energy
-20.5839
eV
Raw total energy
-20.5839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1123
eV
DOS at Fermi level
3.4729
Total magnetisation
0.8487
μB

Additional Information

Prototype ID

AB3C6_420_spg146

Decomposition

Cs5Au4 Cs2Au CsPb

Computed at

2023-10-11 11:14:14

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: agm005997624).

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 agm005997624
data_agm005997624
_cell_length_a     8.18852
_cell_length_b     8.18852
_cell_length_c     8.18852
_cell_angle_alpha  76.97078
_cell_angle_beta   76.97077
_cell_angle_gamma  76.97077
_cell_volume       512.25417
_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 0.50365 0.96146 0.26954 1.00000
  Cs2 Cs 0.96146 0.26954 0.50365 1.00000
  Cs3 Cs 0.26954 0.50365 0.96146 1.00000
  Cs4 Cs 0.45554 0.02606 0.75306 1.00000
  Cs5 Cs 0.02606 0.75306 0.45554 1.00000
  Cs6 Cs 0.75306 0.45554 0.02606 1.00000
  Pb1 Pb 0.92852 0.92852 0.92852 1.00000
  Au1 Au 0.41805 0.41805 0.41805 1.00000
  Au2 Au 0.59013 0.59013 0.59013 1.00000
  Au3 Au 0.09399 0.09399 0.09399 1.00000
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