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Fe2ReNi

Alexandria ALEX

Alex-ID: agm002829010 · Space group: I-42d (#122)

Basic Information

Formula
Fe2ReNi
Alex-ID
agm002829010
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
105.21
ų
Cell a
6.4965
Å
Cell b
6.4965
Å
Cell c
5.2266
Å
α angle
51.57
°
β angle
51.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2ReNi
Re
2.00 · 25.0%
Fe
4.00 · 50.0%
Ni
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7397
eV/atom
Formation energy
0.6849
eV/atom
Corrected total energy
-64.8358
eV
Raw total energy
-64.8358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7324
Total magnetisation
6.8947
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Re3Ni Fe FeNi

Computed at

2023-03-25 10:50:48.754568

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: agm002829010).

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 agm002829010
data_agm002829010
_cell_length_a     6.49652
_cell_length_b     6.49652
_cell_length_c     5.22656
_cell_angle_alpha  51.57484
_cell_angle_beta   51.57484
_cell_angle_gamma  90.00000
_cell_volume       105.21183
_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
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.62407 0.12500 0.25000 1.00000
  Fe2 Fe 0.12593 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.37593 0.75000 1.00000
  Fe4 Fe 0.87500 0.87407 0.75000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.25000 0.75000 0.50000 1.00000
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