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Ba2Cd5Au12

Alexandria ALEX

Alex-ID: agm005677055 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Cd5Au12
Alex-ID
agm005677055
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
417.65
ų
Cell a
7.5255
Å
Cell b
7.5255
Å
Cell c
7.5255
Å
α angle
83.11
°
β angle
83.11
°
γ angle
83.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Cd5Au12
Ba
2.00 · 10.5%
Cd
5.00 · 26.3%
Au
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0431
eV/atom
Formation energy
-0.3160
eV/atom
Corrected total energy
-53.7963
eV
Raw total energy
-53.7963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_274_spg166

Decomposition

Ba(CdAu2)2 CdAu3 BaAu5

Computed at

2023-06-23 02:37:52.638732

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: agm005677055).

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 agm005677055
data_agm005677055
_cell_length_a     7.52554
_cell_length_b     7.52554
_cell_length_c     7.52554
_cell_angle_alpha  83.11212
_cell_angle_beta   83.11212
_cell_angle_gamma  83.11212
_cell_volume       417.65417
_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
  Ba1 Ba 0.64697 0.64697 0.64697 1.00000
  Ba2 Ba 0.35303 0.35303 0.35303 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Cd3 Cd 0.50000 0.00000 0.00000 1.00000
  Cd4 Cd 0.89995 0.89995 0.89995 1.00000
  Cd5 Cd 0.10005 0.10005 0.10005 1.00000
  Au1 Au 0.30419 0.69581 1.00000 1.00000
  Au2 Au 0.69581 0.00000 0.30419 1.00000
  Au3 Au 0.00000 0.30419 0.69581 1.00000
  Au4 Au 0.69581 0.30419 0.00000 1.00000
  Au5 Au 0.30419 1.00000 0.69581 1.00000
  Au6 Au 1.00000 0.69581 0.30419 1.00000
  Au7 Au 0.34630 0.34630 0.84860 1.00000
  Au8 Au 0.34630 0.84860 0.34630 1.00000
  Au9 Au 0.84860 0.34630 0.34630 1.00000
  Au10 Au 0.65370 0.15140 0.65370 1.00000
  Au11 Au 0.65370 0.65370 0.15140 1.00000
  Au12 Au 0.15140 0.65370 0.65370 1.00000
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