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CuSiNi

Alexandria ALEX

Alex-ID: agm005658105 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
CuSiNi
Alex-ID
agm005658105
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
72.50
ų
Cell a
3.4220
Å
Cell b
2.5840
Å
Cell c
8.3004
Å
α angle
98.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuSiNi
Cu
2.00 · 33.3%
Si
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2164
eV/atom
Formation energy
-0.1194
eV/atom
Corrected total energy
-31.4504
eV
Raw total energy
-31.4504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
1.3834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_690_spg63

Decomposition

SiNi Cu

Computed at

2023-06-18 10:59:03.463549

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: agm005658105).

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 agm005658105
data_agm005658105
_cell_length_a     3.42204
_cell_length_b     2.58400
_cell_length_c     8.30040
_cell_angle_alpha  98.95479
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       72.50205
_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 0.25000 0.55410 0.60821 1.00000
  Cu2 Cu 0.75000 0.44590 0.39179 1.00000
  Si1 Si 0.25000 0.85595 0.21190 1.00000
  Si2 Si 0.75000 0.14405 0.78810 1.00000
  Ni1 Ni 0.75000 0.29441 0.08882 1.00000
  Ni2 Ni 0.25000 0.70559 0.91118 1.00000
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