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BaPtCl5

Alexandria ALEX

Alex-ID: agm005753463 · Space group: C2/c (#15)

Basic Information

Formula
BaPtCl5
Alex-ID
agm005753463
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
413.77
ų
Cell a
7.4184
Å
Cell b
7.4184
Å
Cell c
10.2972
Å
α angle
84.62
°
β angle
112.79
°
γ angle
126.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPtCl5
Ba
2.00 · 14.3%
Pt
2.00 · 14.3%
Cl
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0423
eV/atom
Formation energy
-1.7317
eV/atom
Corrected total energy
-52.8043
eV
Raw total energy
-52.8043
eV

Electronic Structure

Indirect band gap
0.1489
eV
Direct band gap
0.2626
eV
DOS at Fermi level
0.9376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_422_spg15

Decomposition

BaPtCl6 Pt BaCl2

Computed at

2023-07-13 22:56:47.837387

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: agm005753463).

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 agm005753463
data_agm005753463
_cell_length_a     7.41843
_cell_length_b     7.41843
_cell_length_c     10.29721
_cell_angle_alpha  84.61893
_cell_angle_beta   112.78751
_cell_angle_gamma  126.33859
_cell_volume       413.76611
_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 0.75176 0.50176 0.25000 1.00000
  Ba2 Ba 0.24824 0.49824 0.75000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.68672 0.88662 0.06983 1.00000
  Cl2 Cl 0.17543 0.87162 0.56273 1.00000
  Cl3 Cl 0.68321 0.38311 0.56983 1.00000
  Cl4 Cl 0.25443 0.00443 0.25000 1.00000
  Cl5 Cl 0.80889 0.61270 0.93727 1.00000
  Cl6 Cl 0.19111 0.38730 0.06273 1.00000
  Cl7 Cl 0.74557 0.99557 0.75000 1.00000
  Cl8 Cl 0.31679 0.61689 0.43017 1.00000
  Cl9 Cl 0.82457 0.12838 0.43727 1.00000
  Cl10 Cl 0.31328 0.11338 0.93017 1.00000
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