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Re5Ni

Alexandria ALEX

Alex-ID: agm003198280 · Space group: Amm2 (#38)

Basic Information

Formula
Re5Ni
Alex-ID
agm003198280
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
86.66
ų
Cell a
2.7763
Å
Cell b
7.2693
Å
Cell c
4.3744
Å
α angle
90.00
°
β angle
90.00
°
γ angle
78.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re5Ni
Ni
1.00 · 16.7%
Re
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0762
eV/atom
Formation energy
0.0074
eV/atom
Corrected total energy
-67.9798
eV
Raw total energy
-67.9798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3525
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1_spg38

Decomposition

Re3Ni Re

Computed at

2021-12-05 14:05:23.400224

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: agm003198280).

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 agm003198280
data_agm003198280
_cell_length_a     2.77627
_cell_length_b     7.26926
_cell_length_c     4.37438
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  78.99119
_cell_volume       86.65676
_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
  Ni1 Ni 0.00258 0.99484 0.00000 1.00000
  Re1 Re 0.22319 0.55362 0.50000 1.00000
  Re2 Re 0.33489 0.33021 0.00000 1.00000
  Re3 Re 0.55278 0.89444 0.50000 1.00000
  Re4 Re 0.66175 0.67650 0.00000 1.00000
  Re5 Re 0.89148 0.21705 0.50000 1.00000
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