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RbAg2AsBr8

Alexandria ALEX

Alex-ID: agm004907730 · Space group: P-1 (#2)

Basic Information

Formula
RbAg2AsBr8
Alex-ID
agm004907730
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
395.22
ų
Cell a
6.7672
Å
Cell b
6.0255
Å
Cell c
10.2610
Å
α angle
71.26
°
β angle
86.08
°
γ angle
87.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAg2AsBr8
Rb
1.00 · 8.3%
Ag
2.00 · 16.7%
As
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0863
eV/atom
Formation energy
-0.4826
eV/atom
Corrected total energy
-30.4932
eV
Raw total energy
-30.4932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0633
eV
DOS at Fermi level
7.0560
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_317_spg2

Decomposition

RbAgBr3 AgBr Br AsBr3

Computed at

2022-08-10 05:44:44.867016

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: agm004907730).

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 agm004907730
data_agm004907730
_cell_length_a     6.76723
_cell_length_b     6.02549
_cell_length_c     10.26097
_cell_angle_alpha  71.25647
_cell_angle_beta   86.08286
_cell_angle_gamma  87.73087
_cell_volume       395.21664
_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 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.51991 0.57511 0.79559 1.00000
  Ag2 Ag 0.48009 0.42489 0.20441 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.13967 0.66734 0.22127 1.00000
  Br2 Br 0.69036 0.74915 0.98890 1.00000
  Br3 Br 0.79176 0.13142 0.19006 1.00000
  Br4 Br 0.86033 0.33266 0.77873 1.00000
  Br5 Br 0.30964 0.25085 0.01110 1.00000
  Br6 Br 0.20824 0.86858 0.80994 1.00000
  Br7 Br 0.50265 0.73863 0.51637 1.00000
  Br8 Br 0.49735 0.26137 0.48363 1.00000
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