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ZnFe2Ru

Alexandria ALEX

Alex-ID: agm002829338 · Space group: I-42d (#122)

Basic Information

Formula
ZnFe2Ru
Alex-ID
agm002829338
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
114.97
ų
Cell a
6.7393
Å
Cell b
6.7393
Å
Cell c
5.3960
Å
α angle
51.36
°
β angle
51.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnFe2Ru
Ru
2.00 · 25.0%
Zn
2.00 · 25.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6185
eV/atom
Formation energy
0.5711
eV/atom
Corrected total energy
-50.3903
eV
Raw total energy
-50.3903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2070
Total magnetisation
12.4303
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Ru Fe Zn3Ru

Computed at

2017-01-21 17:07:27

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: agm002829338).

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 agm002829338
data_agm002829338
_cell_length_a     6.73931
_cell_length_b     6.73931
_cell_length_c     5.39599
_cell_angle_alpha  51.35643
_cell_angle_beta   51.35643
_cell_angle_gamma  90.00000
_cell_volume       114.96811
_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
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.63371 0.12500 0.25000 1.00000
  Fe2 Fe 0.11629 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.36629 0.75000 1.00000
  Fe4 Fe 0.87500 0.88371 0.75000 1.00000
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