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Re3Ni2

Alexandria ALEX

Alex-ID: agm005506093 · Space group: Fdd2 (#43)

Basic Information

Formula
Re3Ni2
Alex-ID
agm005506093
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
135.16
ų
Cell a
7.8586
Å
Cell b
6.8073
Å
Cell c
5.1132
Å
α angle
81.14
°
β angle
58.86
°
γ angle
40.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re3Ni2
Re
6.00 · 60.0%
Ni
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2156
eV/atom
Formation energy
0.1259
eV/atom
Corrected total energy
-96.5652
eV
Raw total energy
-96.5652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
8.6364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

ReNi4 Re3Ni

Computed at

2023-03-20 11:41:24.209557

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: agm005506093).

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 agm005506093
data_agm005506093
_cell_length_a     7.85861
_cell_length_b     6.80727
_cell_length_c     5.11322
_cell_angle_alpha  81.13651
_cell_angle_beta   58.85641
_cell_angle_gamma  40.00708
_cell_volume       135.15915
_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 0.44963 0.34471 0.45988 1.00000
  Re2 Re 0.74579 0.45988 0.34471 1.00000
  Re3 Re 0.90529 0.80037 0.50421 1.00000
  Re4 Re 0.79012 0.50421 0.80037 1.00000
  Re5 Re 0.07038 0.92962 0.92962 1.00000
  Re6 Re 0.32038 0.17962 0.17962 1.00000
  Ni1 Ni 0.54255 0.36420 0.90159 1.00000
  Ni2 Ni 0.19166 0.90159 0.36420 1.00000
  Ni3 Ni 0.88580 0.70745 0.05834 1.00000
  Ni4 Ni 0.34841 0.05834 0.70745 1.00000
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