Navigation

HEAS Data Platform · Materials Science Database

Ba3Al2Cd9

Alexandria ALEX

Alex-ID: agm005602393 · Space group: Immm (#71)

Basic Information

Formula
Ba3Al2Cd9
Alex-ID
agm005602393
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
393.51
ų
Cell a
4.9218
Å
Cell b
9.4277
Å
Cell c
9.4277
Å
α angle
71.85
°
β angle
74.87
°
γ angle
74.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Al2Cd9
Ba
3.00 · 21.4%
Al
2.00 · 14.3%
Cd
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0546
eV/atom
Formation energy
-0.2140
eV/atom
Corrected total energy
-24.5678
eV
Raw total energy
-24.5678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
6.6469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_15_spg71

Decomposition

BaCd2 BaAl4 Ba3Cd11

Computed at

2023-06-13 21:06:20.992453

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: agm005602393).

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 agm005602393
data_agm005602393
_cell_length_a     4.92177
_cell_length_b     9.42772
_cell_length_c     9.42772
_cell_angle_alpha  71.85331
_cell_angle_beta   74.86902
_cell_angle_gamma  74.86901
_cell_volume       393.50854
_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 0.00000 1.00000
  Ba2 Ba 0.69408 0.30592 0.30592 1.00000
  Ba3 Ba 0.30592 0.69408 0.69408 1.00000
  Al1 Al 0.50000 0.28975 0.71025 1.00000
  Al2 Al 0.50000 0.71025 0.28975 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.66455 0.97722 0.69368 1.00000
  Cd3 Cd 0.33545 0.02278 0.30632 1.00000
  Cd4 Cd 0.66455 0.69368 0.97722 1.00000
  Cd5 Cd 0.33545 0.30632 0.02278 1.00000
  Cd6 Cd 0.87495 0.84010 0.41000 1.00000
  Cd7 Cd 0.12505 0.15990 0.59000 1.00000
  Cd8 Cd 0.87495 0.41000 0.84010 1.00000
  Cd9 Cd 0.12505 0.59000 0.15990 1.00000
Get direct link