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Fe2ReNi9

Alexandria ALEX

Alex-ID: agm005865645 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Fe2ReNi9
Alex-ID
agm005865645
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
136.72
ų
Cell a
3.5725
Å
Cell b
3.5725
Å
Cell c
10.7124
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2ReNi9
Fe
2.00 · 16.7%
Re
1.00 · 8.3%
Ni
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0642
eV/atom
Formation energy
-0.0145
eV/atom
Corrected total energy
-81.6029
eV
Raw total energy
-81.6029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
9.8975
Total magnetisation
10.3787
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

ReNi4 FeNi3 Re3Ni

Computed at

2023-07-24 07:51:48.687739

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: agm005865645).

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 agm005865645
data_agm005865645
_cell_length_a     3.57250
_cell_length_b     3.57250
_cell_length_c     10.71238
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       136.71947
_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
  Fe1 Fe 0.00000 0.00000 0.33860 1.00000
  Fe2 Fe 0.00000 0.00000 0.66140 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.33469 1.00000
  Ni3 Ni 0.50000 0.50000 0.66531 1.00000
  Ni4 Ni 0.50000 0.00000 0.16838 1.00000
  Ni5 Ni 0.50000 0.00000 0.50000 1.00000
  Ni6 Ni 0.50000 0.00000 0.83162 1.00000
  Ni7 Ni 0.00000 0.50000 0.16838 1.00000
  Ni8 Ni 0.00000 0.50000 0.50000 1.00000
  Ni9 Ni 0.00000 0.50000 0.83162 1.00000
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