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Zr3AlRu4

Alexandria ALEX

Alex-ID: agm048839640 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Zr3AlRu4
Alex-ID
agm048839640
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
133.13
ų
Cell a
3.2352
Å
Cell b
3.2352
Å
Cell c
12.7194
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3AlRu4
Zr
3.00 · 37.5%
Al
1.00 · 12.5%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-0.6636
eV/atom
Corrected total energy
-71.8025
eV
Raw total energy
-71.8025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

Zr5AlRu6 Zr2AlRu3

Computed at

2025-06-30 17:52:51

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: agm048839640).

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 agm048839640
data_agm048839640
_cell_length_a     3.23518
_cell_length_b     3.23518
_cell_length_c     12.71940
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       133.12638
_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 0.50000 0.50000 0.23749 1.00000
  Zr2 Zr 0.50000 0.50000 0.50000 1.00000
  Zr3 Zr 0.50000 0.50000 0.76251 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.88613 1.00000
  Ru2 Ru 0.00000 0.00000 0.11387 1.00000
  Ru3 Ru 0.00000 0.00000 0.37151 1.00000
  Ru4 Ru 0.00000 0.00000 0.62849 1.00000
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