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Ba3Al3Cd8

Alexandria ALEX

Alex-ID: agm005680866 · Space group: C2/m (#12)

Basic Information

Formula
Ba3Al3Cd8
Alex-ID
agm005680866
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
381.61
ų
Cell a
5.1206
Å
Cell b
9.4573
Å
Cell c
9.2653
Å
α angle
63.96
°
β angle
73.96
°
γ angle
74.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Al3Cd8
Ba
3.00 · 21.4%
Al
3.00 · 21.4%
Cd
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-0.2136
eV/atom
Corrected total energy
-27.3833
eV
Raw total energy
-27.3833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4398
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

BaCd2 BaAl4 Ba3Cd11

Computed at

2023-06-29 09:30:49.696486

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: agm005680866).

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 agm005680866
data_agm005680866
_cell_length_a     5.12060
_cell_length_b     9.45725
_cell_length_c     9.26530
_cell_angle_alpha  63.96206
_cell_angle_beta   73.95858
_cell_angle_gamma  74.29268
_cell_volume       381.60606
_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 0.29474 0.70396 0.70656 1.00000
  Ba2 Ba 0.70526 0.29604 0.29344 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.65871 0.69766 0.98492 1.00000
  Al3 Al 0.34129 0.30234 0.01508 1.00000
  Cd1 Cd 0.13424 0.15819 0.57334 1.00000
  Cd2 Cd 0.86576 0.84181 0.42666 1.00000
  Cd3 Cd 0.85565 0.42536 0.86333 1.00000
  Cd4 Cd 0.14435 0.57464 0.13667 1.00000
  Cd5 Cd 0.50363 0.67479 0.31796 1.00000
  Cd6 Cd 0.49637 0.32521 0.68204 1.00000
  Cd7 Cd 0.34578 0.01678 0.29167 1.00000
  Cd8 Cd 0.65422 0.98322 0.70833 1.00000
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