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Ag3PtBr8

Alexandria ALEX

Alex-ID: agm005995751 · Space group: C222 (#21)

Basic Information

Formula
Ag3PtBr8
Alex-ID
agm005995751
Elements
3
Sites
12
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
363.63
ų
Cell a
6.9626
Å
Cell b
6.9626
Å
Cell c
8.1789
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3PtBr8
Ag
3.00 · 25.0%
Pt
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-0.2630
eV/atom
Corrected total energy
-31.1814
eV
Raw total energy
-31.1814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2908
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C8_11_spg21

Decomposition

Ag2PtBr6 Br AgBr

Computed at

2023-09-07 18:04:48.278609

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: agm005995751).

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 agm005995751
data_agm005995751
_cell_length_a     6.96261
_cell_length_b     6.96261
_cell_length_c     8.17887
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  113.49180
_cell_volume       363.63251
_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
  Ag1 Ag 1.00000 0.50000 0.23789 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  Ag3 Ag 0.50000 0.00000 0.76211 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.71508 0.28492 0.50000 1.00000
  Br2 Br 0.73191 0.26809 0.00000 1.00000
  Br3 Br 0.73421 0.73839 0.71275 1.00000
  Br4 Br 0.73839 0.73421 0.28725 1.00000
  Br5 Br 0.26161 0.26579 0.28725 1.00000
  Br6 Br 0.26579 0.26161 0.71275 1.00000
  Br7 Br 0.26809 0.73191 1.00000 1.00000
  Br8 Br 0.28492 0.71508 0.50000 1.00000
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