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ReNi3

Alexandria ALEX

Alex-ID: agm005498301 · Space group: I4/mmm (#139)

Basic Information

Formula
ReNi3
Alex-ID
agm005498301
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
94.71
ų
Cell a
7.7365
Å
Cell b
7.7365
Å
Cell c
7.7365
Å
α angle
153.09
°
β angle
153.09
°
γ angle
38.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReNi3
Re
2.00 · 25.0%
Ni
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1798
eV/atom
Formation energy
0.1215
eV/atom
Corrected total energy
-58.6277
eV
Raw total energy
-58.6277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0542
Total magnetisation
1.6522
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

ReNi4 Re3Ni

Computed at

2023-03-19 02:53:05.156516

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: agm005498301).

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 agm005498301
data_agm005498301
_cell_length_a     7.73650
_cell_length_b     7.73650
_cell_length_c     7.73650
_cell_angle_alpha  153.08718
_cell_angle_beta   153.08718
_cell_angle_gamma  38.42774
_cell_volume       94.71419
_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 0.37317 0.37317 0.00000 1.00000
  Re2 Re 0.62683 0.62683 0.00000 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.12279 0.12279 0.00000 1.00000
  Ni3 Ni 0.87721 0.87721 0.00000 1.00000
  Ni4 Ni 0.75000 0.25000 0.50000 1.00000
  Ni5 Ni 0.25000 0.75000 0.50000 1.00000
  Ni6 Ni 0.00000 0.50000 0.50000 1.00000
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