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ZrAlRu2

Alexandria ALEX

Alex-ID: agm068683370 · Space group: I4/mmm (#139)

Basic Information

Formula
ZrAlRu2
Alex-ID
agm068683370
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
125.16
ų
Cell a
7.0751
Å
Cell b
7.0751
Å
Cell c
7.0751
Å
α angle
143.40
°
β angle
143.40
°
γ angle
52.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAlRu2
Zr
2.00 · 25.0%
Al
2.00 · 25.0%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-0.6618
eV/atom
Corrected total energy
-66.9851
eV
Raw total energy
-66.9850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

ZrAl3Ru4 Zr2AlRu3

Computed at

2025-01-03 23:01:23

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: agm068683370).

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 agm068683370
data_agm068683370
_cell_length_a     7.07510
_cell_length_b     7.07510
_cell_length_c     7.07510
_cell_angle_alpha  143.39650
_cell_angle_beta   143.39650
_cell_angle_gamma  52.73069
_cell_volume       125.16259
_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 0.87224 0.87224 0.00000 1.00000
  Zr2 Zr 0.12776 0.12776 0.00000 1.00000
  Al1 Al 0.62243 0.62243 0.00000 1.00000
  Al2 Al 0.37757 0.37757 0.00000 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.50000 0.50000 1.00000
  Ru3 Ru 0.75000 0.25000 0.50000 1.00000
  Ru4 Ru 0.25000 0.75000 0.50000 1.00000
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