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Rb4Ag3PtBr12

Alexandria ALEX

Alex-ID: agm045146485 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Rb4Ag3PtBr12
Alex-ID
agm045146485
Elements
4
Sites
20
Space group
Im-3m (#229)
Crystal system
cubic
Volume
646.92
ų
Cell a
9.4368
Å
Cell b
9.4368
Å
Cell c
9.4368
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Ag3PtBr12
Rb
4.00 · 20.0%
Ag
3.00 · 15.0%
Pt
1.00 · 5.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-0.9026
eV/atom
Corrected total energy
-56.6392
eV
Raw total energy
-56.6392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5455
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_0_spg155

Decomposition

Rb2AgBr3 RbAgBr3 Rb2PtBr6 AgBr

Computed at

2025-02-22 20:34:28

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: agm045146485).

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 agm045146485
data_agm045146485
_cell_length_a     9.43678
_cell_length_b     9.43678
_cell_length_c     9.43678
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       646.91868
_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
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.00000 0.50000 0.00000 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.50000 0.00000 0.50000 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.50000 0.75000 0.25000 1.00000
  Br2 Br 0.00000 0.76858 0.76858 1.00000
  Br3 Br 0.00000 0.23142 0.23142 1.00000
  Br4 Br 0.50000 0.25000 0.75000 1.00000
  Br5 Br 0.76858 0.00000 0.76858 1.00000
  Br6 Br 0.23142 0.00000 0.23142 1.00000
  Br7 Br 0.25000 0.50000 0.75000 1.00000
  Br8 Br 0.75000 0.50000 0.25000 1.00000
  Br9 Br 0.25000 0.75000 0.50000 1.00000
  Br10 Br 0.76858 0.76858 0.00000 1.00000
  Br11 Br 0.75000 0.25000 0.50000 1.00000
  Br12 Br 0.23142 0.23142 0.00000 1.00000
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