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Ba2Al12CdPt3

Alexandria ALEX

Alex-ID: agm004495095 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Al12CdPt3
Alex-ID
agm004495095
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
467.69
ų
Cell a
8.1594
Å
Cell b
8.1594
Å
Cell c
8.1594
Å
α angle
70.55
°
β angle
70.55
°
γ angle
70.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Al12CdPt3
Ba
2.00 · 11.1%
Al
12.00 · 66.7%
Cd
1.00 · 5.6%
Pt
3.00 · 16.7%

Energy & Stability

Energy above hull
0.4466
eV/atom
Formation energy
-0.1264
eV/atom
Corrected total energy
-70.2553
eV
Raw total energy
-70.2553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0904
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D12_99_spg166

Decomposition

BaAl5Pt2 BaAl4 Al21Pt8 Ba3Cd11

Computed at

2022-06-18 07:08:48.079626

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: agm004495095).

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 agm004495095
data_agm004495095
_cell_length_a     8.15936
_cell_length_b     8.15936
_cell_length_c     8.15936
_cell_angle_alpha  70.55322
_cell_angle_beta   70.55322
_cell_angle_gamma  70.55322
_cell_volume       467.69040
_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 0.60254 0.60254 0.60254 1.00000
  Ba2 Ba 0.39746 0.39746 0.39746 1.00000
  Al1 Al 0.24341 0.24341 0.90039 1.00000
  Al2 Al 0.87019 0.87019 0.35366 1.00000
  Al3 Al 0.35366 0.87019 0.87019 1.00000
  Al4 Al 0.90039 0.24341 0.24341 1.00000
  Al5 Al 0.87019 0.35366 0.87019 1.00000
  Al6 Al 0.24341 0.90039 0.24341 1.00000
  Al7 Al 0.75659 0.75659 0.09961 1.00000
  Al8 Al 0.12981 0.12981 0.64634 1.00000
  Al9 Al 0.64634 0.12981 0.12981 1.00000
  Al10 Al 0.09961 0.75659 0.75659 1.00000
  Al11 Al 0.12981 0.64634 0.12981 1.00000
  Al12 Al 0.75659 0.09961 0.75659 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  Pt3 Pt 0.00000 0.00000 0.50000 1.00000
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