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FeReNi4

Alexandria ALEX

Alex-ID: agm005860643 · Space group: Pmma (#51)

Basic Information

Formula
FeReNi4
Alex-ID
agm005860643
Elements
3
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
140.36
ų
Cell a
2.5174
Å
Cell b
6.9462
Å
Cell c
8.0268
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeReNi4
Fe
2.00 · 16.7%
Re
2.00 · 16.7%
Ni
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1349
eV/atom
Formation energy
0.0487
eV/atom
Corrected total energy
-87.5080
eV
Raw total energy
-87.5080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
14.1210
Total magnetisation
7.2397
μB

Additional Information

Prototype ID

ABC4_793_spg51

Decomposition

ReNi4 FeNi3 Re3Ni

Computed at

2023-07-28 05:55:59.416482

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: agm005860643).

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 agm005860643
data_agm005860643
_cell_length_a     2.51739
_cell_length_b     6.94619
_cell_length_c     8.02680
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       140.35870
_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 0.17911 0.25000 1.00000
  Fe2 Fe 0.00000 0.82089 0.75000 1.00000
  Re1 Re 0.00000 0.53192 0.25000 1.00000
  Re2 Re 0.00000 0.46808 0.75000 1.00000
  Ni1 Ni 0.50000 0.32574 0.01291 1.00000
  Ni2 Ni 0.50000 0.32574 0.48709 1.00000
  Ni3 Ni 0.50000 0.67426 0.98709 1.00000
  Ni4 Ni 0.50000 0.67426 0.51291 1.00000
  Ni5 Ni 0.50000 0.86885 0.25000 1.00000
  Ni6 Ni 0.50000 0.13115 0.75000 1.00000
  Ni7 Ni 0.00000 0.00000 0.00000 1.00000
  Ni8 Ni 0.00000 0.00000 0.50000 1.00000
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