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Pt3Br4

Alexandria ALEX

Alex-ID: agm005485915 · Space group: P6/mmm (#191)

Basic Information

Formula
Pt3Br4
Alex-ID
agm005485915
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
146.50
ų
Cell a
5.7875
Å
Cell b
5.7875
Å
Cell c
5.0506
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt3Br4
Pt
3.00 · 42.9%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.9996
eV/atom
Formation energy
0.8315
eV/atom
Corrected total energy
-19.1350
eV
Raw total energy
-19.1350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
12.7202
Total magnetisation
0.0067
μB

Additional Information

Prototype ID

A3B4_20_spg191

Decomposition

PtBr3 Pt

Computed at

2023-03-17 22:32:35.473811

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: agm005485915).

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 agm005485915
data_agm005485915
_cell_length_a     5.78746
_cell_length_b     5.78746
_cell_length_c     5.05057
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       146.50301
_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 0.00000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.00000 1.00000
  Pt3 Pt 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.00000 0.00000 0.25159 1.00000
  Br2 Br 0.00000 0.00000 0.74841 1.00000
  Br3 Br 0.66667 0.33333 0.50000 1.00000
  Br4 Br 0.33333 0.66667 0.50000 1.00000
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