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Cs6SbAu2

Alexandria ALEX

Alex-ID: agm005664082 · Space group: Fmmm (#69)

Basic Information

Formula
Cs6SbAu2
Alex-ID
agm005664082
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
575.41
ų
Cell a
6.5160
Å
Cell b
9.6317
Å
Cell c
10.2730
Å
α angle
83.84
°
β angle
71.51
°
γ angle
70.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6SbAu2
Cs
6.00 · 66.7%
Sb
1.00 · 11.1%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
-0.2636
eV/atom
Corrected total energy
-18.1884
eV
Raw total energy
-18.1884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
3.9369
Total magnetisation
0.0814
μB

Additional Information

Prototype ID

AB2C6_1041_spg69

Decomposition

Cs5SbAu2 Cs

Computed at

2023-07-09 08:31:05.179863

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: agm005664082).

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 agm005664082
data_agm005664082
_cell_length_a     6.51605
_cell_length_b     9.63166
_cell_length_c     10.27299
_cell_angle_alpha  83.84241
_cell_angle_beta   71.50966
_cell_angle_gamma  70.22898
_cell_volume       575.40915
_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 0.94386 0.28050 0.83178 1.00000
  Cs2 Cs 0.27565 0.28050 0.16821 1.00000
  Cs3 Cs 0.72435 0.71950 0.83179 1.00000
  Cs4 Cs 0.38974 0.72051 0.50000 1.00000
  Cs5 Cs 0.61026 0.27949 0.50000 1.00000
  Cs6 Cs 0.05614 0.71950 0.16822 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.32716 0.50000 0.84569 1.00000
  Au2 Au 0.67284 0.50000 0.15431 1.00000
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