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Cs12BaAu7

Alexandria ALEX

Alex-ID: agm005778073 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Cs12BaAu7
Alex-ID
agm005778073
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,157.21
ų
Cell a
7.4299
Å
Cell b
13.6374
Å
Cell c
13.6374
Å
α angle
116.78
°
β angle
100.46
°
γ angle
100.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs12BaAu7
Cs
12.00 · 60.0%
Ba
1.00 · 5.0%
Au
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0483
eV/atom
Formation energy
-0.2420
eV/atom
Corrected total energy
-39.9824
eV
Raw total energy
-39.9824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3405
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_28_spg148

Decomposition

Cs6Au Cs2Au BaAu2

Computed at

2023-07-15 18:57:04.423512

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: agm005778073).

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 agm005778073
data_agm005778073
_cell_length_a     7.42989
_cell_length_b     13.63740
_cell_length_c     13.63740
_cell_angle_alpha  116.77763
_cell_angle_beta   100.46331
_cell_angle_gamma  100.46331
_cell_volume       1157.20879
_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 0.23237 0.50666 0.13997 1.00000
  Cs2 Cs 0.90760 0.13997 0.63331 1.00000
  Cs3 Cs 0.60877 0.79105 0.08276 1.00000
  Cs4 Cs 0.47399 0.08276 0.29171 1.00000
  Cs5 Cs 0.27429 0.36669 0.50666 1.00000
  Cs6 Cs 0.18228 0.70829 0.79105 1.00000
  Cs7 Cs 0.81772 0.29171 0.20895 1.00000
  Cs8 Cs 0.72571 0.63331 0.49334 1.00000
  Cs9 Cs 0.52601 0.91724 0.70829 1.00000
  Cs10 Cs 0.39123 0.20895 0.91724 1.00000
  Cs11 Cs 0.09240 0.86003 0.36669 1.00000
  Cs12 Cs 0.76763 0.49334 0.86003 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.10363 0.79892 0.07246 1.00000
  Au2 Au 0.96883 0.07246 0.27355 1.00000
  Au3 Au 0.69529 0.72645 0.79892 1.00000
  Au4 Au 0.50000 0.00000 0.00000 1.00000
  Au5 Au 0.30471 0.27355 0.20108 1.00000
  Au6 Au 0.03117 0.92754 0.72645 1.00000
  Au7 Au 0.89637 0.20108 0.92754 1.00000
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