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PtBr3

Alexandria ALEX

Alex-ID: agm005491327 · Space group: Cmcm (#63)

Basic Information

Formula
PtBr3
Alex-ID
agm005491327
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
267.84
ų
Cell a
8.8346
Å
Cell b
8.8346
Å
Cell c
3.5723
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PtBr3
Pt
2.00 · 25.0%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2490
eV/atom
Formation energy
0.0283
eV/atom
Corrected total energy
-21.9869
eV
Raw total energy
-21.9869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
8.6889
Total magnetisation
0.5408
μB

Additional Information

Prototype ID

AB3_1429_spg63

Decomposition

PtBr3

Computed at

2023-03-18 09:17:38.861679

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: agm005491327).

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 agm005491327
data_agm005491327
_cell_length_a     8.83465
_cell_length_b     8.83465
_cell_length_c     3.57233
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.13799
_cell_volume       267.83688
_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 0.64604 0.35396 0.75000 1.00000
  Pt2 Pt 0.35396 0.64604 0.25000 1.00000
  Br1 Br 0.08205 0.91795 0.75000 1.00000
  Br2 Br 0.91795 0.08205 0.25000 1.00000
  Br3 Br 0.51368 0.80201 0.75000 1.00000
  Br4 Br 0.48632 0.19799 0.25000 1.00000
  Br5 Br 0.80201 0.51368 0.25000 1.00000
  Br6 Br 0.19799 0.48632 0.75000 1.00000
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