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Ce7Si3

Alexandria ALEX

Alex-ID: agm005535637 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Ce7Si3
Alex-ID
agm005535637
Elements
2
Sites
20
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
512.44
ų
Cell a
5.8067
Å
Cell b
10.0946
Å
Cell c
10.0946
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce7Si3
Ce
14.00 · 70.0%
Si
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
-0.3833
eV/atom
Corrected total energy
-123.2789
eV
Raw total energy
-123.2789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
56.0022
Total magnetisation
9.1664
μB

Additional Information

Prototype ID

A3B7_3_spg186

Decomposition

Ce5Si3 Ce

Computed at

2023-05-28 04:14:19.646081

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: agm005535637).

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 agm005535637
data_agm005535637
_cell_length_a     5.80668
_cell_length_b     10.09463
_cell_length_c     10.09463
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       512.43603
_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 0.09120 0.66667 0.33333 1.00000
  Ce2 Ce 0.59120 0.33333 0.66667 1.00000
  Ce3 Ce 0.87916 0.86920 0.73841 1.00000
  Ce4 Ce 0.87916 0.86920 0.13080 1.00000
  Ce5 Ce 0.87916 0.26159 0.13080 1.00000
  Ce6 Ce 0.37916 0.13080 0.26159 1.00000
  Ce7 Ce 0.37916 0.13080 0.86920 1.00000
  Ce8 Ce 0.37916 0.73841 0.86920 1.00000
  Ce9 Ce 0.18397 0.47188 0.94376 1.00000
  Ce10 Ce 0.18397 0.47188 0.52812 1.00000
  Ce11 Ce 0.18397 0.05624 0.52812 1.00000
  Ce12 Ce 0.68397 0.52812 0.05624 1.00000
  Ce13 Ce 0.68397 0.52812 0.47188 1.00000
  Ce14 Ce 0.68397 0.94376 0.47188 1.00000
  Si1 Si 0.87581 0.19308 0.38616 1.00000
  Si2 Si 0.87581 0.19308 0.80692 1.00000
  Si3 Si 0.87581 0.61384 0.80692 1.00000
  Si4 Si 0.37581 0.80692 0.61384 1.00000
  Si5 Si 0.37581 0.80692 0.19308 1.00000
  Si6 Si 0.37581 0.38616 0.19308 1.00000
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