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Ca3Cu2Si3

Alexandria ALEX

Alex-ID: agm005579883 · Space group: Cmcm (#63)

Basic Information

Formula
Ca3Cu2Si3
Alex-ID
agm005579883
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
336.76
ų
Cell a
4.1115
Å
Cell b
5.7933
Å
Cell c
15.1222
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Cu2Si3
Ca
6.00 · 37.5%
Cu
4.00 · 25.0%
Si
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
-0.4094
eV/atom
Corrected total energy
-67.7402
eV
Raw total energy
-67.7402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
4.7121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_130_spg63

Decomposition

Ca3CuSi3 CaCuSi

Computed at

2023-06-06 07:08:30.910814

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: agm005579883).

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 agm005579883
data_agm005579883
_cell_length_a     4.11154
_cell_length_b     5.79333
_cell_length_c     15.12224
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.78432
_cell_volume       336.76283
_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 0.85766 0.71531 0.40225 1.00000
  Ca2 Ca 0.14234 0.28469 0.90225 1.00000
  Ca3 Ca 0.85766 0.71531 0.09775 1.00000
  Ca4 Ca 0.14234 0.28469 0.59775 1.00000
  Ca5 Ca 0.56741 0.13482 0.25000 1.00000
  Ca6 Ca 0.43259 0.86518 0.75000 1.00000
  Cu1 Cu 0.85208 0.70416 0.88367 1.00000
  Cu2 Cu 0.14792 0.29584 0.38367 1.00000
  Cu3 Cu 0.85208 0.70416 0.61633 1.00000
  Cu4 Cu 0.14792 0.29584 0.11633 1.00000
  Si1 Si 0.57859 0.15717 0.44755 1.00000
  Si2 Si 0.42141 0.84283 0.94755 1.00000
  Si3 Si 0.57859 0.15717 0.05245 1.00000
  Si4 Si 0.42141 0.84283 0.55245 1.00000
  Si5 Si 0.27601 0.55202 0.25000 1.00000
  Si6 Si 0.72399 0.44798 0.75000 1.00000
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