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Rb3Ag2Bi3

Alexandria ALEX

Alex-ID: agm009801366 · Space group: Cmcm (#63)

Basic Information

Formula
Rb3Ag2Bi3
Alex-ID
agm009801366
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
641.91
ų
Cell a
7.0210
Å
Cell b
7.0210
Å
Cell c
18.0749
Å
α angle
90.00
°
β angle
90.00
°
γ angle
133.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ag2Bi3
Rb
6.00 · 37.5%
Ag
4.00 · 25.0%
Bi
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0858
eV/atom
Formation energy
-0.1996
eV/atom
Corrected total energy
-43.6904
eV
Raw total energy
-43.6904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0249
eV
DOS at Fermi level
5.1876
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

Rb3Ag3Bi2 Rb2AgBi RbBi2

Computed at

2024-03-18 01:25:32.233461

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: agm009801366).

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 agm009801366
data_agm009801366
_cell_length_a     7.02096
_cell_length_b     7.02096
_cell_length_c     18.07492
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  133.90783
_cell_volume       641.91378
_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 0.48051 0.51949 0.88547 1.00000
  Rb2 Rb 0.51949 0.48051 0.38547 1.00000
  Rb3 Rb 0.48051 0.51949 0.61453 1.00000
  Rb4 Rb 0.51949 0.48051 0.11453 1.00000
  Rb5 Rb 0.77527 0.22473 0.75000 1.00000
  Rb6 Rb 0.22473 0.77527 0.25000 1.00000
  Ag1 Ag 0.81932 0.18068 0.38620 1.00000
  Ag2 Ag 0.18068 0.81932 0.88620 1.00000
  Ag3 Ag 0.81932 0.18068 0.11380 1.00000
  Ag4 Ag 0.18068 0.81932 0.61380 1.00000
  Bi1 Bi 0.77206 0.22794 0.95837 1.00000
  Bi2 Bi 0.22794 0.77206 0.45837 1.00000
  Bi3 Bi 0.77206 0.22794 0.54163 1.00000
  Bi4 Bi 0.22794 0.77206 0.04163 1.00000
  Bi5 Bi 0.07473 0.92527 0.75000 1.00000
  Bi6 Bi 0.92527 0.07473 0.25000 1.00000
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