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Ba6Pt2I3Br

Alexandria ALEX

Alex-ID: agm004596166 · Space group: C2/m (#12)

Basic Information

Formula
Ba6Pt2I3Br
Alex-ID
agm004596166
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
505.96
ų
Cell a
8.2218
Å
Cell b
8.2218
Å
Cell c
9.0634
Å
α angle
98.71
°
β angle
98.71
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Pt2I3Br
Ba
6.00 · 50.0%
Pt
2.00 · 16.7%
I
3.00 · 25.0%
Br
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-1.2602
eV/atom
Corrected total energy
-45.1586
eV
Raw total energy
-45.1586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
10.3776
Total magnetisation
1.2447
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ba4Pt2I Ba3Pt BaI2 BaIBr

Computed at

2022-06-26 14:49:16.409817

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: agm004596166).

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 agm004596166
data_agm004596166
_cell_length_a     8.22177
_cell_length_b     8.22177
_cell_length_c     9.06335
_cell_angle_alpha  98.71096
_cell_angle_beta   98.71096
_cell_angle_gamma  119.94716
_cell_volume       505.96329
_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 0.93236 0.57159 0.79356 1.00000
  Ba2 Ba 0.70818 0.70818 0.20366 1.00000
  Ba3 Ba 0.06764 0.42841 0.20644 1.00000
  Ba4 Ba 0.57159 0.93236 0.79356 1.00000
  Ba5 Ba 0.29182 0.29182 0.79634 1.00000
  Ba6 Ba 0.42841 0.06764 0.20644 1.00000
  Pt1 Pt 0.33275 0.66725 0.00000 1.00000
  Pt2 Pt 0.66725 0.33275 0.00000 1.00000
  I1 I 0.15825 0.84175 0.50000 1.00000
  I2 I 0.84175 0.15825 0.50000 1.00000
  I3 I 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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