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ZrFe2Ru

Alexandria ALEX

Alex-ID: agm002829369 · Space group: I-42d (#122)

Basic Information

Formula
ZrFe2Ru
Alex-ID
agm002829369
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
129.32
ų
Cell a
3.6660
Å
Cell b
3.6660
Å
Cell c
9.9652
Å
α angle
79.40
°
β angle
79.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrFe2Ru
Ru
2.00 · 25.0%
Fe
4.00 · 50.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6704
eV/atom
Formation energy
0.3488
eV/atom
Corrected total energy
-66.7082
eV
Raw total energy
-66.7082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9066
Total magnetisation
10.4586
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Fe ZrRu

Computed at

2017-01-21 18:51:30

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: agm002829369).

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 agm002829369
data_agm002829369
_cell_length_a     3.66598
_cell_length_b     3.66598
_cell_length_c     9.96516
_cell_angle_alpha  79.40067
_cell_angle_beta   79.40067
_cell_angle_gamma  90.00000
_cell_volume       129.31528
_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
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.64695 0.12500 0.25000 1.00000
  Fe2 Fe 0.10305 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.35305 0.75000 1.00000
  Fe4 Fe 0.87500 0.89695 0.75000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
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