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Rb2Zr4Ru

Alexandria ALEX

Alex-ID: agm012423915 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2Zr4Ru
Alex-ID
agm012423915
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
272.36
ų
Cell a
10.6937
Å
Cell b
10.6937
Å
Cell c
10.6937
Å
α angle
151.81
°
β angle
151.81
°
γ angle
40.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Zr4Ru
Rb
2.00 · 28.6%
Zr
4.00 · 57.1%
Ru
1.00 · 14.3%

Energy & Stability

Energy above hull
1.0433
eV/atom
Formation energy
0.8583
eV/atom
Corrected total energy
-39.3953
eV
Raw total energy
-39.3953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
10.9306
Total magnetisation
2.2420
μB

Additional Information

Prototype ID

AB2C4_1253_spg42

Decomposition

Zr3Ru2 Rb Zr

Computed at

2024-06-24 11:48:44.912661

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: agm012423915).

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 agm012423915
data_agm012423915
_cell_length_a     10.69371
_cell_length_b     10.69371
_cell_length_c     10.69371
_cell_angle_alpha  151.80967
_cell_angle_beta   151.80967
_cell_angle_gamma  40.29131
_cell_volume       272.36054
_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 0.67016 0.67016 0.00000 1.00000
  Rb2 Rb 0.32984 0.32984 0.00000 1.00000
  Zr1 Zr 0.88155 0.88155 0.00000 1.00000
  Zr2 Zr 0.11845 0.11845 0.00000 1.00000
  Zr3 Zr 0.00000 0.50000 0.50000 1.00000
  Zr4 Zr 0.50000 0.00000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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