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Cu2ReNiSe

Alexandria ALEX

Alex-ID: agm001589302 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Cu2ReNiSe
Alex-ID
agm001589302
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
86.32
ų
Cell a
4.3896
Å
Cell b
4.4796
Å
Cell c
4.3896
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2ReNiSe
Re
1.00 · 20.0%
Cu
2.00 · 40.0%
Se
1.00 · 20.0%
Ni
1.00 · 20.0%

Energy & Stability

Energy above hull
1.3265
eV/atom
Formation energy
1.1801
eV/atom
Corrected total energy
-24.1421
eV
Raw total energy
-24.1421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
4.5615
Total magnetisation
1.9758
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

Ni3Se2 Re3Ni ReSe2 Cu

Computed at

2016-09-29 15:08:40

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: agm001589302).

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 agm001589302
data_agm001589302
_cell_length_a     4.38963
_cell_length_b     4.47962
_cell_length_c     4.38963
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       86.31719
_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 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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