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CuNi5Ge

Alexandria ALEX

Alex-ID: agm005758993 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
CuNi5Ge
Alex-ID
agm005758993
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
85.97
ų
Cell a
4.2247
Å
Cell b
4.2247
Å
Cell c
5.0245
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuNi5Ge
Cu
1.00 · 14.3%
Ni
5.00 · 71.4%
Ge
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1869
eV/atom
Formation energy
0.0226
eV/atom
Corrected total energy
-37.5383
eV
Raw total energy
-37.5382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
8.4861
Total magnetisation
0.9253
μB

Additional Information

Prototype ID

ABC5_819_spg65

Decomposition

Ni3Ge Cu Ni

Computed at

2023-07-14 14:30:38.965997

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: agm005758993).

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 agm005758993
data_agm005758993
_cell_length_a     4.22475
_cell_length_b     4.22475
_cell_length_c     5.02452
_cell_angle_alpha  90.00080
_cell_angle_beta   90.00123
_cell_angle_gamma  106.53410
_cell_volume       85.97192
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.49999 0.99999 0.24530 1.00000
  Ni2 Ni 0.99998 0.50000 0.24530 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  Ni4 Ni 0.00002 0.50000 0.75470 1.00000
  Ni5 Ni 0.50001 0.00001 0.75470 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
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