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Rb2Zn5Rh2

Alexandria ALEX

Alex-ID: agm009919971 · Space group: Cmce (#64)

Basic Information

Formula
Rb2Zn5Rh2
Alex-ID
agm009919971
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
449.04
ų
Cell a
9.2871
Å
Cell b
9.2871
Å
Cell c
7.2454
Å
α angle
90.00
°
β angle
90.00
°
γ angle
134.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Zn5Rh2
Rb
4.00 · 22.2%
Zn
10.00 · 55.6%
Rh
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2742
eV/atom
Formation energy
-0.0056
eV/atom
Corrected total energy
-46.1595
eV
Raw total energy
-46.1595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0511
eV
DOS at Fermi level
9.0182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_422_spg64

Decomposition

Zn2Rh Zn3Rh Rb

Computed at

2024-06-02 05:36:36.670441

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: agm009919971).

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 agm009919971
data_agm009919971
_cell_length_a     9.28715
_cell_length_b     9.28715
_cell_length_c     7.24537
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  134.06465
_cell_volume       449.04039
_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 0.79881 0.20119 0.50000 1.00000
  Rb2 Rb 0.29881 0.70119 0.00000 1.00000
  Rb3 Rb 0.20119 0.79881 0.50000 1.00000
  Rb4 Rb 0.70119 0.29881 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Zn3 Zn 0.29265 0.45519 0.62636 1.00000
  Zn4 Zn 0.54481 0.70735 0.37364 1.00000
  Zn5 Zn 0.04481 0.20735 0.12636 1.00000
  Zn6 Zn 0.79265 0.95519 0.87364 1.00000
  Zn7 Zn 0.70735 0.54481 0.37364 1.00000
  Zn8 Zn 0.45519 0.29265 0.62636 1.00000
  Zn9 Zn 0.95519 0.79265 0.87364 1.00000
  Zn10 Zn 0.20735 0.04481 0.12636 1.00000
  Rh1 Rh 0.17336 0.17336 0.82677 1.00000
  Rh2 Rh 0.82664 0.82664 0.17323 1.00000
  Rh3 Rh 0.32664 0.32664 0.32677 1.00000
  Rh4 Rh 0.67336 0.67336 0.67323 1.00000
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