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CuNiSb

Alexandria ALEX

Alex-ID: agm005695794 · Space group: Pnma (#62)

Basic Information

Formula
CuNiSb
Alex-ID
agm005695794
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
193.35
ų
Cell a
3.8906
Å
Cell b
6.1008
Å
Cell c
8.1459
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuNiSb
Cu
4.00 · 33.3%
Ni
4.00 · 33.3%
Sb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0863
eV/atom
Formation energy
-0.0939
eV/atom
Corrected total energy
-57.3913
eV
Raw total energy
-57.3913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0709
eV
DOS at Fermi level
5.8470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_166_spg62

Decomposition

Cu NiSb

Computed at

2023-06-17 22:14:39.507545

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: agm005695794).

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 agm005695794
data_agm005695794
_cell_length_a     3.89064
_cell_length_b     6.10077
_cell_length_c     8.14591
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.35079
_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 0.75000 0.29166 0.61426 1.00000
  Cu2 Cu 0.75000 0.20834 0.11426 1.00000
  Cu3 Cu 0.25000 0.70834 0.38574 1.00000
  Cu4 Cu 0.25000 0.79166 0.88574 1.00000
  Ni1 Ni 0.75000 0.00426 0.39046 1.00000
  Ni2 Ni 0.25000 0.50426 0.10954 1.00000
  Ni3 Ni 0.75000 0.49574 0.89046 1.00000
  Ni4 Ni 0.25000 0.99574 0.60954 1.00000
  Sb1 Sb 0.75000 0.77270 0.13337 1.00000
  Sb2 Sb 0.25000 0.22730 0.86663 1.00000
  Sb3 Sb 0.75000 0.72730 0.63337 1.00000
  Sb4 Sb 0.25000 0.27270 0.36663 1.00000
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