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BaAl3Cd

Alexandria ALEX

Alex-ID: agm005807155 · Space group: I4mm (#107)

Basic Information

Formula
BaAl3Cd
Alex-ID
agm005807155
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
123.90
ų
Cell a
4.5453
Å
Cell b
4.5449
Å
Cell c
6.8060
Å
α angle
70.46
°
β angle
70.46
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAl3Cd
Ba
1.00 · 20.0%
Al
3.00 · 60.0%
Cd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-0.2187
eV/atom
Corrected total energy
-15.1766
eV
Raw total energy
-15.1766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

BaAl4 BaCd11 Ba3Cd11

Computed at

2023-07-02 17:33:08.112808

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: agm005807155).

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 agm005807155
data_agm005807155
_cell_length_a     4.54533
_cell_length_b     4.54493
_cell_length_c     6.80602
_cell_angle_alpha  70.46473
_cell_angle_beta   70.45857
_cell_angle_gamma  89.94861
_cell_volume       123.89601
_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 0.39663 0.20009 0.91223 1.00000
  Al1 Al 0.65631 0.95867 0.39391 1.00000
  Al2 Al 0.15508 0.45967 0.39389 1.00000
  Al3 Al 0.78267 0.58624 0.13943 1.00000
  Cd1 Cd 0.01708 0.82050 0.67168 1.00000
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