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CuSi3

Alexandria ALEX

Alex-ID: agm005489019 · Space group: Cmcm (#63)

Basic Information

Formula
CuSi3
Alex-ID
agm005489019
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
117.42
ų
Cell a
5.9121
Å
Cell b
5.9121
Å
Cell c
3.5238
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuSi3
Cu
2.00 · 25.0%
Si
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3649
eV/atom
Formation energy
0.3563
eV/atom
Corrected total energy
-38.0074
eV
Raw total energy
-38.0074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
2.0756
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_30_spg63

Decomposition

Cu15Si4 Si

Computed at

2023-03-19 04:11:48.753019

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: agm005489019).

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 agm005489019
data_agm005489019
_cell_length_a     5.91213
_cell_length_b     5.91213
_cell_length_c     3.52376
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.57665
_cell_volume       117.41671
_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 0.59920 0.40080 0.75000 1.00000
  Cu2 Cu 0.40080 0.59920 0.25000 1.00000
  Si1 Si 0.21129 0.78871 0.75000 1.00000
  Si2 Si 0.78871 0.21129 0.25000 1.00000
  Si3 Si 0.66576 0.86434 0.75000 1.00000
  Si4 Si 0.33424 0.13566 0.25000 1.00000
  Si5 Si 0.86434 0.66576 0.25000 1.00000
  Si6 Si 0.13566 0.33424 0.75000 1.00000
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