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Ca3(Cu2Si)2

Alexandria ALEX

Alex-ID: agm005672504 · Space group: C2/m (#12)

Basic Information

Formula
Ca3(Cu2Si)2
Alex-ID
agm005672504
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.70
ų
Cell a
4.1374
Å
Cell b
5.7669
Å
Cell c
8.5332
Å
α angle
70.82
°
β angle
75.97
°
γ angle
68.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(Cu2Si)2
Ca
3.00 · 33.3%
Cu
4.00 · 44.4%
Si
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
-0.2575
eV/atom
Corrected total energy
-35.8090
eV
Raw total energy
-35.8090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0191
eV
DOS at Fermi level
4.0941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_299_spg12

Decomposition

Ca3(CuSi)2 CaCu5 CaCuSi

Computed at

2023-06-28 07:04:44.295980

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: agm005672504).

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 agm005672504
data_agm005672504
_cell_length_a     4.13742
_cell_length_b     5.76690
_cell_length_c     8.53323
_cell_angle_alpha  70.81577
_cell_angle_beta   75.96998
_cell_angle_gamma  68.97830
_cell_volume       177.69846
_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
  Ca1 Ca 0.37489 0.55654 0.69368 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ca3 Ca 0.62511 0.44346 0.30632 1.00000
  Cu1 Cu 0.27806 0.37904 0.06484 1.00000
  Cu2 Cu 0.72194 0.62096 0.93516 1.00000
  Cu3 Cu 0.15377 0.12917 0.56328 1.00000
  Cu4 Cu 0.84623 0.87083 0.43672 1.00000
  Si1 Si 0.34663 0.00695 0.29979 1.00000
  Si2 Si 0.65337 0.99305 0.70021 1.00000
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