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Cs6AuI3Br2

Alexandria ALEX

Alex-ID: agm004597286 · Space group: C2/m (#12)

Basic Information

Formula
Cs6AuI3Br2
Alex-ID
agm004597286
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
663.87
ų
Cell a
5.3777
Å
Cell b
10.7988
Å
Cell c
12.0566
Å
α angle
103.08
°
β angle
102.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6AuI3Br2
Cs
6.00 · 50.0%
Au
1.00 · 8.3%
I
3.00 · 25.0%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-1.4202
eV/atom
Corrected total energy
-33.4545
eV
Raw total energy
-33.4545
eV

Electronic Structure

Indirect band gap
3.4248
eV
Direct band gap
3.4914
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Cs5IBr4 CsAu CsI

Computed at

2022-06-26 11:18:58.865941

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: agm004597286).

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 agm004597286
data_agm004597286
_cell_length_a     5.37766
_cell_length_b     10.79882
_cell_length_c     12.05665
_cell_angle_alpha  103.08365
_cell_angle_beta   102.88626
_cell_angle_gamma  90.00000
_cell_volume       663.86614
_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
  Cs1 Cs 0.33608 0.90769 0.67216 1.00000
  Cs2 Cs 0.67017 0.57395 0.34034 1.00000
  Cs3 Cs 0.66392 0.09231 0.32784 1.00000
  Cs4 Cs 0.00382 0.24314 0.00764 1.00000
  Cs5 Cs 0.99618 0.75686 0.99236 1.00000
  Cs6 Cs 0.32983 0.42605 0.65966 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.83365 0.16742 0.66730 1.00000
  I3 I 0.16635 0.83258 0.33270 1.00000
  Br1 Br 0.83304 0.66680 0.66607 1.00000
  Br2 Br 0.16696 0.33320 0.33393 1.00000
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