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Rb2Zn3Bi2

Alexandria ALEX

Alex-ID: agm009368115 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Zn3Bi2
Alex-ID
agm009368115
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.80
ų
Cell a
7.7984
Å
Cell b
7.7984
Å
Cell c
7.7077
Å
α angle
81.71
°
β angle
81.71
°
γ angle
31.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Zn3Bi2
Rb
2.00 · 28.6%
Zn
3.00 · 42.9%
Bi
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1681
eV/atom
Formation energy
-0.0711
eV/atom
Corrected total energy
-14.0296
eV
Raw total energy
-14.0296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
1.7583
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_101_spg12

Decomposition

RbZnBi Zn

Computed at

2024-06-02 04:37:26.994489

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: agm009368115).

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 agm009368115
data_agm009368115
_cell_length_a     7.79844
_cell_length_b     7.79844
_cell_length_c     7.70772
_cell_angle_alpha  81.71129
_cell_angle_beta   81.71129
_cell_angle_gamma  31.59396
_cell_volume       242.80475
_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 0.83403 0.83403 0.72195 1.00000
  Rb2 Rb 0.16597 0.16597 0.27805 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.45714 0.45714 0.37495 1.00000
  Zn3 Zn 0.54286 0.54286 0.62505 1.00000
  Bi1 Bi 0.88860 0.88860 0.19219 1.00000
  Bi2 Bi 0.11140 0.11140 0.80781 1.00000
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