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Ba3(Cd2Au)2

Alexandria ALEX

Alex-ID: agm005602773 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(Cd2Au)2
Alex-ID
agm005602773
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.53
ų
Cell a
4.9992
Å
Cell b
6.7283
Å
Cell c
10.0973
Å
α angle
67.72
°
β angle
75.67
°
γ angle
68.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(Cd2Au)2
Ba
3.00 · 33.3%
Cd
4.00 · 44.4%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-0.4709
eV/atom
Corrected total energy
-20.2557
eV
Raw total energy
-20.2557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0298
eV
DOS at Fermi level
5.7605
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_33_spg2

Decomposition

BaCdAu BaCd2

Computed at

2023-06-26 20:11:34.423834

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: agm005602773).

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 agm005602773
data_agm005602773
_cell_length_a     4.99918
_cell_length_b     6.72830
_cell_length_c     10.09728
_cell_angle_alpha  67.72226
_cell_angle_beta   75.66736
_cell_angle_gamma  68.19159
_cell_volume       289.52864
_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 0.32702 0.68963 0.65633 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.67298 0.31037 0.34367 1.00000
  Cd1 Cd 0.27628 0.38603 0.06140 1.00000
  Cd2 Cd 0.72372 0.61397 0.93860 1.00000
  Cd3 Cd 0.04483 0.28678 0.62357 1.00000
  Cd4 Cd 0.95517 0.71322 0.37643 1.00000
  Au1 Au 0.39363 0.93986 0.27289 1.00000
  Au2 Au 0.60637 0.06014 0.72711 1.00000
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