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BaCd8InAu2

Alexandria ALEX

Alex-ID: agm004885633 · Space group: Cmmm (#65)

Basic Information

Formula
BaCd8InAu2
Alex-ID
agm004885633
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
306.24
ų
Cell a
6.1020
Å
Cell b
6.1020
Å
Cell c
9.3966
Å
α angle
90.02
°
β angle
90.02
°
γ angle
61.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCd8InAu2
Ba
1.00 · 8.3%
Cd
8.00 · 66.7%
In
1.00 · 8.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1059
eV/atom
Formation energy
-0.1473
eV/atom
Corrected total energy
-20.4033
eV
Raw total energy
-20.4033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3246
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

ABC2D8_54_spg191

Decomposition

BaCd11 BaIn3Au BaCd9Au2 In2Au

Computed at

2023-01-08 10:15:39.185238

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: agm004885633).

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 agm004885633
data_agm004885633
_cell_length_a     6.10196
_cell_length_b     6.10196
_cell_length_c     9.39663
_cell_angle_alpha  90.02434
_cell_angle_beta   90.02434
_cell_angle_gamma  61.07894
_cell_volume       306.23925
_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 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.00014 0.50037 0.75850 1.00000
  Cd2 Cd 0.64708 0.64708 0.00002 1.00000
  Cd3 Cd 0.66650 0.66650 0.50001 1.00000
  Cd4 Cd 0.33350 0.33350 0.49999 1.00000
  Cd5 Cd 0.35292 0.35292 0.99998 1.00000
  Cd6 Cd 0.50037 0.00014 0.75850 1.00000
  Cd7 Cd 0.49963 0.99986 0.24150 1.00000
  Cd8 Cd 0.99986 0.49963 0.24150 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.49984 0.49984 0.25937 1.00000
  Au2 Au 0.50016 0.50016 0.74063 1.00000
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