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Rb6Zn

Alexandria ALEX

Alex-ID: agm005405389 · Space group: Im-3m (#229)

Basic Information

Formula
Rb6Zn
Alex-ID
agm005405389
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
1,068.34
ų
Cell a
11.1543
Å
Cell b
11.1543
Å
Cell c
11.1543
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6Zn
Rb
6.00 · 85.7%
Zn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.4036
eV/atom
Formation energy
0.3988
eV/atom
Corrected total energy
-4.2923
eV
Raw total energy
-4.2923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6139
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

RbZn13 Rb

Computed at

2022-12-15 20:14:03.753148

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: agm005405389).

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 agm005405389
data_agm005405389
_cell_length_a     11.15433
_cell_length_b     11.15433
_cell_length_c     11.15433
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1068.33888
_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 0.25000 0.75000 0.50000 1.00000
  Rb2 Rb 0.50000 0.75000 0.25000 1.00000
  Rb3 Rb 0.25000 0.50000 0.75000 1.00000
  Rb4 Rb 0.75000 0.25000 0.50000 1.00000
  Rb5 Rb 0.50000 0.25000 0.75000 1.00000
  Rb6 Rb 0.75000 0.50000 0.25000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
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