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ReNi6

Alexandria ALEX

Alex-ID: agm024661763 · Space group: C2/m (#12)

Basic Information

Formula
ReNi6
Alex-ID
agm024661763
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
79.66
ų
Cell a
4.3892
Å
Cell b
4.3892
Å
Cell c
5.6193
Å
α angle
82.89
°
β angle
82.89
°
γ angle
47.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReNi6
Re
1.00 · 14.3%
Ni
6.00 · 85.7%

Energy & Stability

Energy above hull
0.0305
eV/atom
Formation energy
-0.0080
eV/atom
Corrected total energy
-47.2072
eV
Raw total energy
-47.2072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
10.6786
Total magnetisation
0.5549
μB

Additional Information

Prototype ID

AB6_2_spg12

Decomposition

ReNi4 Ni

Computed at

2024-11-10 11:42:18.521616

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: agm024661763).

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 agm024661763
data_agm024661763
_cell_length_a     4.38920
_cell_length_b     4.38920
_cell_length_c     5.61929
_cell_angle_alpha  82.88618
_cell_angle_beta   82.88618
_cell_angle_gamma  47.96118
_cell_volume       79.65894
_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
  Ni1 Ni 0.71364 0.71364 0.86023 1.00000
  Ni2 Ni 0.28636 0.28636 0.13977 1.00000
  Ni3 Ni 0.56846 0.56846 0.28874 1.00000
  Ni4 Ni 0.43154 0.43154 0.71126 1.00000
  Ni5 Ni 0.14517 0.14517 0.57338 1.00000
  Ni6 Ni 0.85483 0.85483 0.42662 1.00000
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