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Cu2ReNi2

Alexandria ALEX

Alex-ID: agm040543772 · Space group: I4/mmm (#139)

Basic Information

Formula
Cu2ReNi2
Alex-ID
agm040543772
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
60.72
ų
Cell a
9.0612
Å
Cell b
9.0612
Å
Cell c
9.0612
Å
α angle
163.40
°
β angle
163.40
°
γ angle
23.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2ReNi2
Cu
2.00 · 40.0%
Re
1.00 · 20.0%
Ni
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0628
eV/atom
Formation energy
0.0233
eV/atom
Corrected total energy
-32.2193
eV
Raw total energy
-32.2193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_518_spg71

Decomposition

ReNi4 Re3Ni Cu

Computed at

2025-04-15 02:45:15

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: agm040543772).

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 agm040543772
data_agm040543772
_cell_length_a     9.06117
_cell_length_b     9.06117
_cell_length_c     9.06117
_cell_angle_alpha  163.39822
_cell_angle_beta   163.39822
_cell_angle_gamma  23.56209
_cell_volume       60.71973
_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
  Cu1 Cu 0.79913 0.79913 0.00000 1.00000
  Cu2 Cu 0.20087 0.20087 0.00000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.60243 0.60243 0.00000 1.00000
  Ni2 Ni 0.39757 0.39757 0.00000 1.00000
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