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Ba4PtCl

Alexandria ALEX

Alex-ID: agm005758532 · Space group: C2/c (#15)

Basic Information

Formula
Ba4PtCl
Alex-ID
agm005758532
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
701.51
ų
Cell a
8.5300
Å
Cell b
7.9869
Å
Cell c
11.0779
Å
α angle
111.16
°
β angle
94.32
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4PtCl
Ba
8.00 · 66.7%
Pt
2.00 · 16.7%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1718
eV/atom
Formation energy
-0.9089
eV/atom
Corrected total energy
-40.9721
eV
Raw total energy
-40.9721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.2445
Total magnetisation
-0.0026
μB

Additional Information

Prototype ID

ABC4_212_spg15

Decomposition

Ba6Pt Ba3Pt BaCl2

Computed at

2023-07-28 01:48:46.402594

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: agm005758532).

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 agm005758532
data_agm005758532
_cell_length_a     8.52998
_cell_length_b     7.98685
_cell_length_c     11.07791
_cell_angle_alpha  111.16375
_cell_angle_beta   94.32010
_cell_angle_gamma  89.98959
_cell_volume       701.51304
_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 0.97300 0.28434 0.78102 1.00000
  Ba2 Ba 0.52703 0.50292 0.21895 1.00000
  Ba3 Ba 0.02700 0.71566 0.21898 1.00000
  Ba4 Ba 0.47297 0.49708 0.78105 1.00000
  Ba5 Ba 0.82426 0.71662 0.59056 1.00000
  Ba6 Ba 0.67565 0.12580 0.40941 1.00000
  Ba7 Ba 0.17574 0.28338 0.40944 1.00000
  Ba8 Ba 0.32435 0.87420 0.59059 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.74992 0.52099 0.00004 1.00000
  Cl2 Cl 0.25008 0.47901 0.99996 1.00000
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