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Cu2SiNi3

Alexandria ALEX

Alex-ID: agm015035371 · Space group: Cmmm (#65)

Basic Information

Formula
Cu2SiNi3
Alex-ID
agm015035371
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
134.76
ų
Cell a
5.8912
Å
Cell b
5.8912
Å
Cell c
6.4824
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2SiNi3
Cu
4.00 · 33.3%
Si
2.00 · 16.7%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0802
eV/atom
Formation energy
-0.2231
eV/atom
Corrected total energy
-64.8662
eV
Raw total energy
-64.8662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
5.7475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1840_spg65

Decomposition

SiNi3 Cu

Computed at

2025-04-14 08:19:50

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: agm015035371).

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 agm015035371
data_agm015035371
_cell_length_a     5.89117
_cell_length_b     5.89117
_cell_length_c     6.48237
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.20295
_cell_volume       134.75663
_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 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Cu3 Cu 0.33220 0.66780 0.00000 1.00000
  Cu4 Cu 0.66780 0.33220 0.00000 1.00000
  Si1 Si 0.34340 0.65660 0.50000 1.00000
  Si2 Si 0.65660 0.34340 0.50000 1.00000
  Ni1 Ni 0.82796 0.17204 0.27239 1.00000
  Ni2 Ni 0.50000 0.50000 0.74536 1.00000
  Ni3 Ni 0.17204 0.82796 0.72761 1.00000
  Ni4 Ni 0.82796 0.17204 0.72761 1.00000
  Ni5 Ni 0.17204 0.82796 0.27239 1.00000
  Ni6 Ni 0.50000 0.50000 0.25464 1.00000
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