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Zr2Al5RuRh2

Alexandria ALEX

Alex-ID: agm005135053 · Space group: P4/mbm (#127)

Basic Information

Formula
Zr2Al5RuRh2
Alex-ID
agm005135053
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
330.84
ų
Cell a
4.0225
Å
Cell b
9.0690
Å
Cell c
9.0690
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Al5RuRh2
Zr
4.00 · 20.0%
Al
10.00 · 50.0%
Ru
2.00 · 10.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1749
eV/atom
Formation energy
-0.6452
eV/atom
Corrected total energy
-132.5097
eV
Raw total energy
-132.5097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8601
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Zr2Al3Ru Al4RuRh3 Zr6Al16Rh7 ZrRu

Computed at

2022-07-14 11:39:43.545939

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: agm005135053).

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 agm005135053
data_agm005135053
_cell_length_a     4.02249
_cell_length_b     9.06900
_cell_length_c     9.06900
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       330.83666
_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
  Zr1 Zr 0.00000 0.67790 0.17790 1.00000
  Zr2 Zr 0.00000 0.32210 0.82210 1.00000
  Zr3 Zr 0.00000 0.17790 0.32210 1.00000
  Zr4 Zr 0.00000 0.82210 0.67790 1.00000
  Al1 Al 0.50000 0.20002 0.05878 1.00000
  Al2 Al 0.50000 0.79998 0.94122 1.00000
  Al3 Al 0.50000 0.05878 0.79998 1.00000
  Al4 Al 0.50000 0.70002 0.44122 1.00000
  Al5 Al 0.50000 0.94122 0.20002 1.00000
  Al6 Al 0.50000 0.29998 0.55878 1.00000
  Al7 Al 0.50000 0.55878 0.70002 1.00000
  Al8 Al 0.50000 0.44122 0.29998 1.00000
  Al9 Al 0.50000 0.50000 0.00000 1.00000
  Al10 Al 0.50000 0.00000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.11952 0.61952 1.00000
  Rh2 Rh 0.00000 0.88048 0.38048 1.00000
  Rh3 Rh 0.00000 0.61952 0.88048 1.00000
  Rh4 Rh 0.00000 0.38048 0.11952 1.00000
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