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Pt2Br3

Alexandria ALEX

Alex-ID: agm005506923 · Space group: Fdd2 (#43)

Basic Information

Formula
Pt2Br3
Alex-ID
agm005506923
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
287.39
ų
Cell a
8.1586
Å
Cell b
7.0418
Å
Cell c
7.3797
Å
α angle
68.86
°
β angle
53.61
°
γ angle
57.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt2Br3
Pt
4.00 · 40.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2029
eV/atom
Formation energy
0.0264
eV/atom
Corrected total energy
-34.1258
eV
Raw total energy
-34.1258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
5.2470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_908_spg43

Decomposition

PtBr3 Pt

Computed at

2023-03-19 17:02:10.999333

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: agm005506923).

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 agm005506923
data_agm005506923
_cell_length_a     8.15862
_cell_length_b     7.04176
_cell_length_c     7.37968
_cell_angle_alpha  68.85991
_cell_angle_beta   53.61227
_cell_angle_gamma  57.52782
_cell_volume       287.38769
_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
  Pt1 Pt 0.45548 0.39979 0.36544 1.00000
  Pt2 Pt 0.36544 0.77929 0.45548 1.00000
  Pt3 Pt 0.85021 0.79452 0.47071 1.00000
  Pt4 Pt 0.47071 0.88456 0.85021 1.00000
  Br1 Br 0.33347 0.29427 0.76566 1.00000
  Br2 Br 0.76566 0.60660 0.33347 1.00000
  Br3 Br 0.95573 0.91653 0.64340 1.00000
  Br4 Br 0.64340 0.48434 0.95573 1.00000
  Br5 Br 0.07995 0.92005 0.07995 1.00000
  Br6 Br 0.32995 0.17005 0.32995 1.00000
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