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CuSi2

Alexandria ALEX

Alex-ID: agm005481401 · Space group: Imma (#74)

Basic Information

Formula
CuSi2
Alex-ID
agm005481401
Elements
2
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
87.80
ų
Cell a
10.3280
Å
Cell b
10.3280
Å
Cell c
10.3280
Å
α angle
166.13
°
β angle
160.58
°
γ angle
23.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuSi2
Cu
2.00 · 33.3%
Si
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3035
eV/atom
Formation energy
0.2920
eV/atom
Corrected total energy
-28.2597
eV
Raw total energy
-28.2596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.3075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2797_spg74

Decomposition

Cu15Si4 Si

Computed at

2023-03-21 23:21:03.838839

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: agm005481401).

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 agm005481401
data_agm005481401
_cell_length_a     10.32800
_cell_length_b     10.32800
_cell_length_c     10.32800
_cell_angle_alpha  166.12774
_cell_angle_beta   160.58091
_cell_angle_gamma  23.94371
_cell_volume       87.79860
_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 0.87651 0.62651 0.25000 1.00000
  Cu2 Cu 0.12349 0.37349 0.75000 1.00000
  Si1 Si 0.29787 0.04787 0.25000 1.00000
  Si2 Si 0.70213 0.95213 0.75000 1.00000
  Si3 Si 0.44320 0.19320 0.25000 1.00000
  Si4 Si 0.55680 0.80680 0.75000 1.00000
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