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Ba6CdPt2

Alexandria ALEX

Alex-ID: agm005689334 · Space group: R3 (#146)

Basic Information

Formula
Ba6CdPt2
Alex-ID
agm005689334
Elements
3
Sites
9
Space group
R3 (#146)
Crystal system
trigonal
Volume
442.09
ų
Cell a
8.1874
Å
Cell b
8.1874
Å
Cell c
8.9631
Å
α angle
62.82
°
β angle
62.82
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6CdPt2
Ba
6.00 · 66.7%
Cd
1.00 · 11.1%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0628
eV/atom
Formation energy
-0.4433
eV/atom
Corrected total energy
-28.6255
eV
Raw total energy
-28.6255
eV

Electronic Structure

Indirect band gap
0.0010
eV
Direct band gap
0.1238
eV
DOS at Fermi level
5.8498
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1490_spg146

Decomposition

BaCd Ba2Pt Ba3Pt

Computed at

2023-07-06 16:30:22.811097

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: agm005689334).

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 agm005689334
data_agm005689334
_cell_length_a     8.18740
_cell_length_b     8.18740
_cell_length_c     8.96305
_cell_angle_alpha  62.82365
_cell_angle_beta   62.82366
_cell_angle_gamma  60.00001
_cell_volume       442.08555
_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 0.52642 0.23603 0.35918 1.00000
  Ba2 Ba 0.23603 0.87838 0.35918 1.00000
  Ba3 Ba 0.87838 0.52642 0.35918 1.00000
  Ba4 Ba 0.36167 0.68547 0.85910 1.00000
  Ba5 Ba 0.68547 0.09376 0.85910 1.00000
  Ba6 Ba 0.09376 0.36167 0.85910 1.00000
  Cd1 Cd 0.79239 0.79239 0.62284 1.00000
  Pt1 Pt 0.29015 0.29015 0.12956 1.00000
  Pt2 Pt 0.47006 0.47006 0.58981 1.00000
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