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Cr(CuNi6)2

Alexandria ALEX

Alex-ID: agm005779565 · Space group: P4/nbm (#125)

Alexandria Database API

Basic Information

Formula
Cr(CuNi6)2
Alex-ID
agm005779565
Elements
3
Sites
30
Space group
P4/nbm (#125)
Crystal system
tetragonal
Volume
368.70
ų
Cell a
4.6447
Å
Cell b
4.6447
Å
Cell c
17.0905
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(CuNi6)2
Cr
2.00 · 6.7%
Cu
4.00 · 13.3%
Ni
24.00 · 80.0%

Energy & Stability

Energy above hull
0.3669
eV/atom
Formation energy
0.3616
eV/atom
Corrected total energy
-163.8519
eV
Raw total energy
-163.8519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
41.2348
Total magnetisation
6.7702
μB

Additional Information

Prototype ID

AB2C12_68_spg125

Decomposition

Ni Cu CrNi2

Computed at

2023-07-23 07:56:00.950563

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: agm005779565).

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 agm005779565
data_agm005779565
_cell_length_a     4.64474
_cell_length_b     4.64474
_cell_length_c     17.09048
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       368.70392
_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
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.27603 1.00000
  Cu2 Cu 0.00000 0.50000 0.27603 1.00000
  Cu3 Cu 0.00000 0.50000 0.72397 1.00000
  Cu4 Cu 0.50000 0.00000 0.72397 1.00000
  Ni1 Ni 0.50000 0.50000 0.79157 1.00000
  Ni2 Ni 0.00000 0.00000 0.79157 1.00000
  Ni3 Ni 0.71387 0.78613 0.89284 1.00000
  Ni4 Ni 0.21387 0.71387 0.89284 1.00000
  Ni5 Ni 0.00000 0.00000 0.34094 1.00000
  Ni6 Ni 0.28613 0.78613 0.10716 1.00000
  Ni7 Ni 0.82295 0.32295 0.56208 1.00000
  Ni8 Ni 0.50000 0.50000 0.34094 1.00000
  Ni9 Ni 0.28613 0.21387 0.89284 1.00000
  Ni10 Ni 0.78613 0.71387 0.10716 1.00000
  Ni11 Ni 0.32295 0.17705 0.56208 1.00000
  Ni12 Ni 0.67705 0.17705 0.43792 1.00000
  Ni13 Ni 0.00000 0.00000 0.65906 1.00000
  Ni14 Ni 0.17705 0.32295 0.43792 1.00000
  Ni15 Ni 0.21387 0.28613 0.10716 1.00000
  Ni16 Ni 0.82295 0.67705 0.43792 1.00000
  Ni17 Ni 0.67705 0.82295 0.56208 1.00000
  Ni18 Ni 0.00000 0.00000 0.20843 1.00000
  Ni19 Ni 0.17705 0.67705 0.56208 1.00000
  Ni20 Ni 0.50000 0.50000 0.65906 1.00000
  Ni21 Ni 0.78613 0.28613 0.89284 1.00000
  Ni22 Ni 0.50000 0.50000 0.20843 1.00000
  Ni23 Ni 0.32295 0.82295 0.43792 1.00000
  Ni24 Ni 0.71387 0.21387 0.10716 1.00000
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