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Ce2Cu2Si3

Alexandria ALEX

Alex-ID: agm003309526 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ce2Cu2Si3
Alex-ID
agm003309526
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.50
ų
Cell a
4.1428
Å
Cell b
5.3706
Å
Cell c
6.5081
Å
α angle
108.45
°
β angle
90.00
°
γ angle
112.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Cu2Si3
Ce
2.00 · 28.6%
Cu
2.00 · 28.6%
Si
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1613
eV/atom
Formation energy
-0.4426
eV/atom
Corrected total energy
-39.5548
eV
Raw total energy
-39.5548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
6.2881
Total magnetisation
0.4315
μB

Additional Information

Prototype ID

A2B2C3_290_spg12

Decomposition

Ce2CuSi3 Ce3(CuSi)4 Ce(CuSi)2

Computed at

2022-02-03 23:10:25.383849

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: agm003309526).

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 agm003309526
data_agm003309526
_cell_length_a     4.14280
_cell_length_b     5.37059
_cell_length_c     6.50811
_cell_angle_alpha  108.44533
_cell_angle_beta   90.00000
_cell_angle_gamma  112.68678
_cell_volume       125.49569
_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
  Ce1 Ce 0.85208 0.70416 0.21080 1.00000
  Ce2 Ce 0.14792 0.29584 0.78920 1.00000
  Cu1 Cu 0.84199 0.68398 0.70704 1.00000
  Cu2 Cu 0.15801 0.31602 0.29296 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Si2 Si 0.59631 0.19263 0.43352 1.00000
  Si3 Si 0.40369 0.80737 0.56648 1.00000
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