Navigation

HEAS Data Platform · Materials Science Database

Cs(AuBr3)2

Alexandria ALEX

Alex-ID: agm098002793 · Space group: P1 (#1)

Basic Information

Formula
Cs(AuBr3)2
Alex-ID
agm098002793
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
407.51
ų
Cell a
5.8030
Å
Cell b
6.7731
Å
Cell c
10.6750
Å
α angle
81.71
°
β angle
95.09
°
γ angle
100.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(AuBr3)2
Cs
1.00 · 11.1%
Au
2.00 · 22.2%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1716
eV/atom
Formation energy
-0.3798
eV/atom
Corrected total energy
-20.8668
eV
Raw total energy
-20.8668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6233_spg1

Decomposition

AuBr AuBr3 CsAuBr4

Computed at

2025-04-06 18:48:00

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: agm098002793).

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 agm098002793
data_agm098002793
_cell_length_a     5.80305
_cell_length_b     6.77314
_cell_length_c     10.67500
_cell_angle_alpha  81.70859
_cell_angle_beta   95.08651
_cell_angle_gamma  100.41416
_cell_volume       407.50878
_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 0.41370 0.27547 0.29715 1.00000
  Au1 Au 0.77303 0.94433 0.85803 1.00000
  Au2 Au 0.19203 0.15787 0.67673 1.00000
  Br1 Br 0.02490 0.69493 0.93312 1.00000
  Br2 Br 0.91356 0.10233 0.49703 1.00000
  Br3 Br 0.02846 0.80358 0.19321 1.00000
  Br4 Br 0.10164 0.51212 0.75328 1.00000
  Br5 Br 0.53328 0.81046 0.19907 1.00000
  Br6 Br 0.51940 0.19890 0.84237 1.00000
Get direct link