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BaAlCdSi

Alexandria ALEX

Alex-ID: agm005215367 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
BaAlCdSi
Alex-ID
agm005215367
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
224.67
ų
Cell a
4.2243
Å
Cell b
4.2243
Å
Cell c
12.5905
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAlCdSi
Ba
2.00 · 25.0%
Al
2.00 · 25.0%
Cd
2.00 · 25.0%
Si
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-0.2749
eV/atom
Corrected total energy
-26.2287
eV
Raw total energy
-26.2287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0242
eV
DOS at Fermi level
3.7505
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1525_spg129

Decomposition

Ba3Cd11 BaAlSi Ba(AlSi)2

Computed at

2022-07-10 09:01:21.025528

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: agm005215367).

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 agm005215367
data_agm005215367
_cell_length_a     4.22428
_cell_length_b     4.22428
_cell_length_c     12.59050
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.67214
_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 0.75000 0.75000 0.24064 1.00000
  Ba2 Ba 0.25000 0.25000 0.75936 1.00000
  Al1 Al 0.75000 0.25000 0.00000 1.00000
  Al2 Al 0.25000 0.75000 0.00000 1.00000
  Cd1 Cd 0.25000 0.75000 0.50000 1.00000
  Cd2 Cd 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.75000 0.75000 0.88286 1.00000
  Si2 Si 0.25000 0.25000 0.11714 1.00000
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