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Ce3Cu7Si4

Alexandria ALEX

Alex-ID: agm005696047 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Cu7Si4
Alex-ID
agm005696047
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.12
ų
Cell a
4.1915
Å
Cell b
7.9709
Å
Cell c
7.9092
Å
α angle
65.99
°
β angle
74.63
°
γ angle
74.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Cu7Si4
Ce
3.00 · 21.4%
Cu
7.00 · 50.0%
Si
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0550
eV/atom
Formation energy
-0.3813
eV/atom
Corrected total energy
-73.9508
eV
Raw total energy
-73.9508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
8.8151
Total magnetisation
0.2632
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Ce3(CuSi)4 Cu

Computed at

2023-06-29 18:00:32.824155

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: agm005696047).

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 agm005696047
data_agm005696047
_cell_length_a     4.19147
_cell_length_b     7.97090
_cell_length_c     7.90923
_cell_angle_alpha  65.99230
_cell_angle_beta   74.63463
_cell_angle_gamma  74.75641
_cell_volume       229.12048
_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 0.29826 0.20602 0.19745 1.00000
  Ce2 Ce 0.70174 0.79398 0.80255 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.33534 0.81194 0.51738 1.00000
  Cu2 Cu 0.49833 0.19421 0.80914 1.00000
  Cu3 Cu 0.85752 0.36945 0.91551 1.00000
  Cu4 Cu 0.66466 0.18806 0.48262 1.00000
  Cu5 Cu 0.14248 0.63055 0.08449 1.00000
  Cu6 Cu 0.00000 0.00000 0.00000 1.00000
  Cu7 Cu 0.50167 0.80579 0.19086 1.00000
  Si1 Si 0.65428 0.47838 0.21305 1.00000
  Si2 Si 0.34572 0.52162 0.78695 1.00000
  Si3 Si 0.86886 0.91803 0.34426 1.00000
  Si4 Si 0.13114 0.08197 0.65574 1.00000
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