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Ba8P3PtCl4

Alexandria ALEX

Alex-ID: agm004716486 · Space group: R-3m (#166)

Basic Information

Formula
Ba8P3PtCl4
Alex-ID
agm004716486
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
575.97
ų
Cell a
9.2926
Å
Cell b
9.3836
Å
Cell c
9.2952
Å
α angle
119.68
°
β angle
119.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8P3PtCl4
Ba
8.00 · 50.0%
P
3.00 · 18.8%
Pt
1.00 · 6.3%
Cl
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-1.7161
eV/atom
Corrected total energy
-70.1734
eV
Raw total energy
-70.1734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
6.8262
Total magnetisation
0.7661
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

BaPt Ba4Pt2Cl Ba2PCl BaCl2

Computed at

2023-02-05 03:00:23.683516

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: agm004716486).

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 agm004716486
data_agm004716486
_cell_length_a     9.29260
_cell_length_b     9.38360
_cell_length_c     9.29518
_cell_angle_alpha  119.67889
_cell_angle_beta   119.99081
_cell_angle_gamma  90.00000
_cell_volume       575.97048
_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 0.24146 0.72241 0.98091 1.00000
  Ba2 Ba 0.24223 0.72327 0.48447 1.00000
  Ba3 Ba 0.25845 0.27519 0.51691 1.00000
  Ba4 Ba 0.73945 0.72241 0.98091 1.00000
  Ba5 Ba 0.26055 0.27759 0.01909 1.00000
  Ba6 Ba 0.74155 0.72481 0.48309 1.00000
  Ba7 Ba 0.75777 0.27673 0.51553 1.00000
  Ba8 Ba 0.75854 0.27759 0.01909 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.50000 0.50000 0.50000 1.00000
  P3 P 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.50000 0.00000 0.00000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
  Cl3 Cl 0.00000 0.00000 0.00000 1.00000
  Cl4 Cl 0.00000 0.00000 0.50000 1.00000
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