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CuSi

Alexandria ALEX

Alex-ID: agm004455331 · Space group: Pmn2_1 (#31)

Basic Information

Formula
CuSi
Alex-ID
agm004455331
Elements
2
Sites
12
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
173.73
ų
Cell a
9.5577
Å
Cell b
3.9564
Å
Cell c
4.5942
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuSi
Cu
6.00 · 50.0%
Si
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1877
eV/atom
Formation energy
0.1705
eV/atom
Corrected total energy
-55.4521
eV
Raw total energy
-55.4521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
4.6928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2208_spg31

Decomposition

Cu15Si4 Si

Computed at

2022-05-30 12:34:49.225213

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: agm004455331).

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 agm004455331
data_agm004455331
_cell_length_a     9.55768
_cell_length_b     3.95642
_cell_length_c     4.59422
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       173.72674
_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 0.77126 0.14279 0.27322 1.00000
  Cu2 Cu 0.72874 0.85721 0.77322 1.00000
  Cu3 Cu 0.22874 0.14279 0.27322 1.00000
  Cu4 Cu 0.27126 0.85721 0.77322 1.00000
  Cu5 Cu 0.00000 0.87102 0.57585 1.00000
  Cu6 Cu 0.50000 0.12898 0.07585 1.00000
  Si1 Si 0.87041 0.35551 0.80271 1.00000
  Si2 Si 0.62959 0.64449 0.30271 1.00000
  Si3 Si 0.12959 0.35551 0.80271 1.00000
  Si4 Si 0.37041 0.64449 0.30271 1.00000
  Si5 Si 0.00000 0.39072 0.27429 1.00000
  Si6 Si 0.50000 0.60928 0.77429 1.00000
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