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Ba2Cd3Au

Alexandria ALEX

Alex-ID: agm019837939 · Space group: Cm (#8)

Basic Information

Formula
Ba2Cd3Au
Alex-ID
agm019837939
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
187.47
ų
Cell a
6.4699
Å
Cell b
6.4699
Å
Cell c
8.3283
Å
α angle
51.93
°
β angle
128.07
°
γ angle
133.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Cd3Au
Ba
2.00 · 33.3%
Cd
3.00 · 50.0%
Au
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-0.4245
eV/atom
Corrected total energy
-12.4406
eV
Raw total energy
-12.4406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5759
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_15_spg166

Decomposition

BaCdAu BaCd2

Computed at

2025-04-13 15:24:09

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: agm019837939).

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 agm019837939
data_agm019837939
_cell_length_a     6.46985
_cell_length_b     6.46985
_cell_length_c     8.32830
_cell_angle_alpha  51.92516
_cell_angle_beta   128.07484
_cell_angle_gamma  133.49421
_cell_volume       187.46613
_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 0.54845 0.45155 0.30057 1.00000
  Ba2 Ba 0.45255 0.54745 0.70430 1.00000
  Cd1 Cd 0.84266 0.15734 0.29026 1.00000
  Cd2 Cd 0.82889 0.17111 0.89308 1.00000
  Cd3 Cd 0.16864 0.83136 0.10274 1.00000
  Au1 Au 0.16077 0.83923 0.70906 1.00000
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