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Rb2Zn2In

Alexandria ALEX

Alex-ID: agm002951101 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2Zn2In
Alex-ID
agm002951101
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
176.01
ų
Cell a
3.7900
Å
Cell b
3.7900
Å
Cell c
12.5434
Å
α angle
81.31
°
β angle
81.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Zn2In
Zn
2.00 · 40.0%
Rb
2.00 · 40.0%
In
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2337
eV/atom
Formation energy
0.1742
eV/atom
Corrected total energy
-6.3901
eV
Raw total energy
-6.3901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_168_spg139

Decomposition

RbZn13 Rb8In11 Rb

Computed at

2017-06-20 12:52:44

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: agm002951101).

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 agm002951101
data_agm002951101
_cell_length_a     3.78998
_cell_length_b     3.78998
_cell_length_c     12.54340
_cell_angle_alpha  81.31078
_cell_angle_beta   81.31078
_cell_angle_gamma  90.00000
_cell_volume       176.01278
_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
  Zn1 Zn 0.75000 0.25000 0.50000 1.00000
  Zn2 Zn 0.25000 0.75000 0.50000 1.00000
  Rb1 Rb 0.38268 0.38268 0.23464 1.00000
  Rb2 Rb 0.61732 0.61732 0.76536 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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