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Ba8PtS3I4

Alexandria ALEX

Alex-ID: agm004716136 · Space group: R-3m (#166)

Basic Information

Formula
Ba8PtS3I4
Alex-ID
agm004716136
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
628.93
ų
Cell a
9.3689
Å
Cell b
9.8848
Å
Cell c
9.3694
Å
α angle
118.29
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8PtS3I4
Ba
8.00 · 50.0%
Pt
1.00 · 6.3%
S
3.00 · 18.8%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-1.6818
eV/atom
Corrected total energy
-66.9621
eV
Raw total energy
-64.9718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
10.9432
Total magnetisation
2.1227
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

Ba4Pt2I Ba2SI BaI2 BaS

Computed at

2023-02-05 10:41:53.634288

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: agm004716136).

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 agm004716136
data_agm004716136
_cell_length_a     9.36890
_cell_length_b     9.88479
_cell_length_c     9.36940
_cell_angle_alpha  118.29230
_cell_angle_beta   119.99824
_cell_angle_gamma  90.00000
_cell_volume       628.93299
_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 0.23258 0.70283 0.97028 1.00000
  Ba2 Ba 0.23272 0.70294 0.46544 1.00000
  Ba3 Ba 0.26556 0.29668 0.53111 1.00000
  Ba4 Ba 0.73770 0.70283 0.97028 1.00000
  Ba5 Ba 0.26230 0.29717 0.02972 1.00000
  Ba6 Ba 0.73444 0.70332 0.46889 1.00000
  Ba7 Ba 0.76728 0.29706 0.53456 1.00000
  Ba8 Ba 0.76742 0.29717 0.02972 1.00000
  Pt1 Pt 0.00000 0.50000 0.00000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.50000 0.50000 0.50000 1.00000
  S3 S 0.00000 0.50000 0.50000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.00000 0.50000 1.00000
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