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ZrAl3Ru2

Alexandria ALEX

Alex-ID: agm033842550 · Space group: P4/mmm (#123)

Basic Information

Formula
ZrAl3Ru2
Alex-ID
agm033842550
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
92.65
ų
Cell a
3.0720
Å
Cell b
3.0720
Å
Cell c
9.8182
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAl3Ru2
Zr
1.00 · 16.7%
Al
3.00 · 50.0%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0762
eV/atom
Formation energy
-0.6091
eV/atom
Corrected total energy
-41.9908
eV
Raw total energy
-41.9908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1942
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

Zr2Al3Ru Zr2AlRu3 Al2Ru

Computed at

2025-04-13 14:57:57

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: agm033842550).

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 agm033842550
data_agm033842550
_cell_length_a     3.07196
_cell_length_b     3.07196
_cell_length_c     9.81815
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       92.65324
_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 0.00000 0.50000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.71240 1.00000
  Al3 Al 0.50000 0.50000 0.28760 1.00000
  Ru1 Ru 0.00000 0.00000 0.84547 1.00000
  Ru2 Ru 0.00000 0.00000 0.15453 1.00000
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