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Ba4PtCl

Alexandria ALEX

Alex-ID: agm005483432 · Space group: F-43m (#216)

Basic Information

Formula
Ba4PtCl
Alex-ID
agm005483432
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
247.47
ų
Cell a
7.0472
Å
Cell b
7.0472
Å
Cell c
7.0472
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4PtCl
Ba
4.00 · 66.7%
Pt
1.00 · 16.7%
Cl
1.00 · 16.7%

Energy & Stability

Energy above hull
1.1990
eV/atom
Formation energy
0.1184
eV/atom
Corrected total energy
-14.3227
eV
Raw total energy
-14.3227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3110
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Ba6Pt Ba3Pt BaCl2

Computed at

2023-03-19 08:39:48.683575

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: agm005483432).

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 agm005483432
data_agm005483432
_cell_length_a     7.04717
_cell_length_b     7.04717
_cell_length_c     7.04717
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       247.47348
_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 0.87556 0.37481 0.37481 1.00000
  Ba2 Ba 0.37481 0.37481 0.87556 1.00000
  Ba3 Ba 0.37481 0.87556 0.37481 1.00000
  Ba4 Ba 0.37481 0.37481 0.37481 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.75000 0.75000 0.75000 1.00000
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