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Sr2Cd3BiAu12

Alexandria ALEX

Alex-ID: agm004499093 · Space group: R-3m (#166)

Basic Information

Formula
Sr2Cd3BiAu12
Alex-ID
agm004499093
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
438.00
ų
Cell a
12.4338
Å
Cell b
12.4338
Å
Cell c
12.4338
Å
α angle
30.47
°
β angle
30.47
°
γ angle
30.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Cd3BiAu12
Sr
2.00 · 11.1%
Cd
3.00 · 16.7%
Bi
1.00 · 5.6%
Au
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1776
eV/atom
Formation energy
-0.1836
eV/atom
Corrected total energy
-52.6636
eV
Raw total energy
-52.6636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_96_spg166

Decomposition

SrAu5 CdAu3 Bi2Au Sr(CdAu2)2

Computed at

2022-06-21 17:47:49.355286

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: agm004499093).

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 agm004499093
data_agm004499093
_cell_length_a     12.43378
_cell_length_b     12.43378
_cell_length_c     12.43378
_cell_angle_alpha  30.46517
_cell_angle_beta   30.46517
_cell_angle_gamma  30.46517
_cell_volume       438.00462
_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
  Sr1 Sr 0.63905 0.63905 0.63905 1.00000
  Sr2 Sr 0.36095 0.36095 0.36095 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Cd3 Cd 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.41206 0.41206 0.83769 1.00000
  Au2 Au 0.86956 0.86956 0.42571 1.00000
  Au3 Au 0.42571 0.86956 0.86956 1.00000
  Au4 Au 0.83769 0.41206 0.41206 1.00000
  Au5 Au 0.86956 0.42571 0.86956 1.00000
  Au6 Au 0.41206 0.83769 0.41206 1.00000
  Au7 Au 0.58794 0.58794 0.16231 1.00000
  Au8 Au 0.13044 0.13044 0.57429 1.00000
  Au9 Au 0.57429 0.13044 0.13044 1.00000
  Au10 Au 0.16231 0.58794 0.58794 1.00000
  Au11 Au 0.13044 0.57429 0.13044 1.00000
  Au12 Au 0.58794 0.16231 0.58794 1.00000
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