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Zr3Ni2Ru

Alexandria ALEX

Alex-ID: agm033674479 · Space group: Immm (#71)

Basic Information

Formula
Zr3Ni2Ru
Alex-ID
agm033674479
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
103.93
ų
Cell a
7.8249
Å
Cell b
7.8249
Å
Cell c
7.8249
Å
α angle
155.65
°
β angle
148.19
°
γ angle
40.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Ni2Ru
Zr
3.00 · 50.0%
Ni
2.00 · 33.3%
Ru
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0745
eV/atom
Formation energy
-0.4408
eV/atom
Corrected total energy
-49.1330
eV
Raw total energy
-49.1330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0636
eV
DOS at Fermi level
4.3532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1990_spg44

Decomposition

ZrNi ZrRu

Computed at

2025-04-14 04:38:05

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: agm033674479).

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 agm033674479
data_agm033674479
_cell_length_a     7.82488
_cell_length_b     7.82488
_cell_length_c     7.82488
_cell_angle_alpha  155.65085
_cell_angle_beta   148.18726
_cell_angle_gamma  40.46298
_cell_volume       103.93211
_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 0.50000 0.50000 1.00000
  Zr2 Zr 0.32557 0.32557 0.00000 1.00000
  Zr3 Zr 0.67443 0.67443 0.00000 1.00000
  Ni1 Ni 0.14323 0.14323 0.00000 1.00000
  Ni2 Ni 0.85677 0.85677 0.00000 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
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