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Cu14SiNi

Alexandria ALEX

Alex-ID: agm005809198 · Space group: Amm2 (#38)

Basic Information

Formula
Cu14SiNi
Alex-ID
agm005809198
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
189.27
ų
Cell a
5.1397
Å
Cell b
5.1397
Å
Cell c
8.3625
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu14SiNi
Cu
14.00 · 87.5%
Si
1.00 · 6.3%
Ni
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0832
eV/atom
Formation energy
0.0202
eV/atom
Corrected total energy
-69.1225
eV
Raw total energy
-69.1225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0363
eV
DOS at Fermi level
3.9143
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_20_spg38

Decomposition

SiNi Cu

Computed at

2023-07-19 03:46:51.006650

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: agm005809198).

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 agm005809198
data_agm005809198
_cell_length_a     5.13973
_cell_length_b     5.13973
_cell_length_c     8.36250
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.04339
_cell_volume       189.27089
_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 0.21179 0.78821 0.00000 1.00000
  Cu2 Cu 0.70968 0.29032 0.00000 1.00000
  Cu3 Cu 0.03873 0.46104 0.50000 1.00000
  Cu4 Cu 0.21285 0.28974 0.00000 1.00000
  Cu5 Cu 0.53896 0.96127 0.50000 1.00000
  Cu6 Cu 0.71026 0.78715 0.00000 1.00000
  Cu7 Cu 0.37431 0.12494 0.74778 1.00000
  Cu8 Cu 0.37431 0.12494 0.25222 1.00000
  Cu9 Cu 0.87506 0.62569 0.74778 1.00000
  Cu10 Cu 0.87506 0.62569 0.25222 1.00000
  Cu11 Cu 0.37618 0.62382 0.74820 1.00000
  Cu12 Cu 0.37618 0.62382 0.25180 1.00000
  Cu13 Cu 0.87527 0.12473 0.75330 1.00000
  Cu14 Cu 0.87527 0.12473 0.24670 1.00000
  Si1 Si 0.53937 0.46063 0.50000 1.00000
  Ni1 Ni 0.03673 0.96327 0.50000 1.00000
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