Navigation

HEAS Data Platform · Materials Science Database

Cu2Ni5Sb

Alexandria ALEX

Alex-ID: agm005963230 · Space group: I4/mmm (#139)

Basic Information

Formula
Cu2Ni5Sb
Alex-ID
agm005963230
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
97.09
ų
Cell a
3.7568
Å
Cell b
3.7568
Å
Cell c
7.3745
Å
α angle
104.76
°
β angle
104.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Ni5Sb
Cu
2.00 · 25.0%
Ni
5.00 · 62.5%
Sb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
-0.0488
eV/atom
Corrected total energy
-41.7518
eV
Raw total energy
-41.7518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3704
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_14_spg139

Decomposition

Ni3Sb Cu Ni

Computed at

2023-09-02 08:52:31

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: agm005963230).

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 agm005963230
data_agm005963230
_cell_length_a     3.75677
_cell_length_b     3.75677
_cell_length_c     7.37449
_cell_angle_alpha  104.75661
_cell_angle_beta   104.75661
_cell_angle_gamma  90.00001
_cell_volume       97.09127
_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 0.74827 0.74827 0.49655 1.00000
  Cu2 Cu 0.25173 0.25173 0.50345 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.86984 0.36984 0.73967 1.00000
  Ni3 Ni 0.36984 0.86984 0.73967 1.00000
  Ni4 Ni 0.13016 0.63016 0.26033 1.00000
  Ni5 Ni 0.63016 0.13016 0.26033 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
Get direct link