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Zr3Fe2Ru

Alexandria ALEX

Alex-ID: agm035248474 · Space group: Cmmm (#65)

Basic Information

Formula
Zr3Fe2Ru
Alex-ID
agm035248474
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
99.54
ų
Cell a
7.1624
Å
Cell b
7.1624
Å
Cell c
3.2193
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Fe2Ru
Zr
3.00 · 50.0%
Fe
2.00 · 33.3%
Ru
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
-0.3295
eV/atom
Corrected total energy
-53.8229
eV
Raw total energy
-53.8229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
2.0919
Total magnetisation
0.2095
μB

Additional Information

Prototype ID

AB2C3_871_spg71

Decomposition

Zr3Fe ZrFe2 ZrRu

Computed at

2025-04-13 20:45:00

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: agm035248474).

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 agm035248474
data_agm035248474
_cell_length_a     7.16242
_cell_length_b     7.16242
_cell_length_c     3.21934
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.93334
_cell_volume       99.54497
_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 0.00000 1.00000
  Zr2 Zr 0.66992 0.33008 0.00000 1.00000
  Zr3 Zr 0.33008 0.66992 0.00000 1.00000
  Fe1 Fe 0.16695 0.83305 0.50000 1.00000
  Fe2 Fe 0.83305 0.16695 0.50000 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
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