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PtBr

Alexandria ALEX

Alex-ID: agm005491324 · Space group: P2_13 (#198)

Basic Information

Formula
PtBr
Alex-ID
agm005491324
Elements
2
Sites
8
Space group
P2_13 (#198)
Crystal system
cubic
Volume
187.95
ų
Cell a
5.7281
Å
Cell b
5.7281
Å
Cell c
5.7281
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PtBr
Pt
4.00 · 50.0%
Br
4.00 · 50.0%

Energy & Stability

Energy above hull
0.7775
eV/atom
Formation energy
0.6304
eV/atom
Corrected total energy
-26.0005
eV
Raw total energy
-26.0005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0282
eV
DOS at Fermi level
6.7445
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1918_spg198

Decomposition

PtBr3 Pt

Computed at

2023-03-18 09:14:50.202916

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: agm005491324).

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 agm005491324
data_agm005491324
_cell_length_a     5.72810
_cell_length_b     5.72810
_cell_length_c     5.72810
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.94579
_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 0.44856 0.94856 0.55144 1.00000
  Pt2 Pt 0.05144 0.05144 0.05144 1.00000
  Pt3 Pt 0.55144 0.44856 0.94856 1.00000
  Pt4 Pt 0.94856 0.55144 0.44856 1.00000
  Br1 Br 0.20025 0.70025 0.79975 1.00000
  Br2 Br 0.29975 0.29975 0.29975 1.00000
  Br3 Br 0.79975 0.20025 0.70025 1.00000
  Br4 Br 0.70025 0.79975 0.20025 1.00000
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