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Pt(AuBr3)2

Alexandria ALEX

Alex-ID: agm005684803 · Space group: C2/c (#15)

Basic Information

Formula
Pt(AuBr3)2
Alex-ID
agm005684803
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
662.48
ų
Cell a
12.9525
Å
Cell b
7.3419
Å
Cell c
7.3419
Å
α angle
107.64
°
β angle
93.16
°
γ angle
93.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt(AuBr3)2
Pt
2.00 · 11.1%
Au
4.00 · 22.2%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0966
eV/atom
Formation energy
-0.0750
eV/atom
Corrected total energy
-46.7104
eV
Raw total energy
-46.7104
eV

Electronic Structure

Indirect band gap
0.2019
eV
Direct band gap
0.2242
eV
DOS at Fermi level
1.9612
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1913_spg15

Decomposition

PtBr4 AuBr

Computed at

2023-07-06 13:12:50.979025

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: agm005684803).

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 agm005684803
data_agm005684803
_cell_length_a     12.95252
_cell_length_b     7.34195
_cell_length_c     7.34195
_cell_angle_alpha  107.63562
_cell_angle_beta   93.15617
_cell_angle_gamma  93.15617
_cell_volume       662.48131
_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 0.25000 0.06928 0.93072 1.00000
  Pt2 Pt 0.75000 0.93072 0.06928 1.00000
  Au1 Au 0.20844 0.73951 0.64650 1.00000
  Au2 Au 0.29156 0.35350 0.26049 1.00000
  Au3 Au 0.79156 0.26049 0.35350 1.00000
  Au4 Au 0.70844 0.64650 0.73951 1.00000
  Br1 Br 0.38123 0.66180 0.50346 1.00000
  Br2 Br 0.11877 0.49654 0.33820 1.00000
  Br3 Br 0.61877 0.33820 0.49654 1.00000
  Br4 Br 0.88123 0.50346 0.66180 1.00000
  Br5 Br 0.87743 0.85716 0.29164 1.00000
  Br6 Br 0.62257 0.70836 0.14284 1.00000
  Br7 Br 0.12257 0.14284 0.70836 1.00000
  Br8 Br 0.37743 0.29164 0.85716 1.00000
  Br9 Br 0.11850 0.81862 0.96006 1.00000
  Br10 Br 0.38150 0.03994 0.18138 1.00000
  Br11 Br 0.88150 0.18138 0.03994 1.00000
  Br12 Br 0.61850 0.96006 0.81862 1.00000
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