Navigation

HEAS Data Platform · Materials Science Database

Ba8Pt3I4

Alexandria ALEX

Alex-ID: agm005705272 · Space group: R-3m (#166)

Basic Information

Formula
Ba8Pt3I4
Alex-ID
agm005705272
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
725.83
ų
Cell a
9.5230
Å
Cell b
9.5230
Å
Cell c
10.7536
Å
α angle
63.72
°
β angle
63.72
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8Pt3I4
Ba
8.00 · 53.3%
Pt
3.00 · 20.0%
I
4.00 · 26.7%

Energy & Stability

Energy above hull
0.0708
eV/atom
Formation energy
-1.0297
eV/atom
Corrected total energy
-55.2920
eV
Raw total energy
-55.2920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5606
Total magnetisation
1.1130
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

Ba4Pt2I Ba3Pt BaI2

Computed at

2023-06-29 18:07:56.466909

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: agm005705272).

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 agm005705272
data_agm005705272
_cell_length_a     9.52300
_cell_length_b     9.52300
_cell_length_c     10.75357
_cell_angle_alpha  63.71831
_cell_angle_beta   63.71832
_cell_angle_gamma  60.00001
_cell_volume       725.82637
_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 0.22596 0.22596 0.32213 1.00000
  Ba2 Ba 0.20401 0.74458 0.30683 1.00000
  Ba3 Ba 0.74458 0.74458 0.30683 1.00000
  Ba4 Ba 0.74458 0.20401 0.30683 1.00000
  Ba5 Ba 0.77404 0.77404 0.67787 1.00000
  Ba6 Ba 0.79599 0.25542 0.69317 1.00000
  Ba7 Ba 0.25542 0.25542 0.69317 1.00000
  Ba8 Ba 0.25542 0.79599 0.69317 1.00000
  Pt1 Pt 0.50000 0.00000 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  Pt3 Pt 0.00000 0.50000 0.50000 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.35489 0.35489 0.93533 1.00000
  I3 I 0.50000 0.50000 0.50000 1.00000
  I4 I 0.64511 0.64511 0.06467 1.00000
Get direct link