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In2PtBr8

Alexandria ALEX

Alex-ID: agm002201658 · Space group: C2/m (#12)

Basic Information

Formula
In2PtBr8
Alex-ID
agm002201658
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
476.26
ų
Cell a
9.2666
Å
Cell b
8.0416
Å
Cell c
8.0416
Å
α angle
55.44
°
β angle
76.60
°
γ angle
76.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2PtBr8
Br
8.00 · 72.7%
Pt
1.00 · 9.1%
In
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-0.6091
eV/atom
Corrected total energy
-31.7105
eV
Raw total energy
-31.7105
eV

Electronic Structure

Indirect band gap
1.8126
eV
Direct band gap
1.8285
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_18_spg12

Decomposition

PtBr3 InBr3 Pt

Computed at

2018-07-14 19:28:29

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: agm002201658).

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 agm002201658
data_agm002201658
_cell_length_a     9.26665
_cell_length_b     8.04156
_cell_length_c     8.04156
_cell_angle_alpha  55.43744
_cell_angle_beta   76.59760
_cell_angle_gamma  76.59760
_cell_volume       476.26483
_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
  Br1 Br 0.14198 0.12439 0.66080 1.00000
  Br2 Br 0.14198 0.66080 0.12439 1.00000
  Br3 Br 0.85802 0.87561 0.33920 1.00000
  Br4 Br 0.28133 0.60653 0.60653 1.00000
  Br5 Br 0.85802 0.33920 0.87561 1.00000
  Br6 Br 0.42595 0.19919 0.19919 1.00000
  Br7 Br 0.57405 0.80081 0.80081 1.00000
  Br8 Br 0.71867 0.39347 0.39347 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  In1 In 0.68211 0.22764 0.22764 1.00000
  In2 In 0.31789 0.77236 0.77236 1.00000
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