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Ce3(SmSi2)2

Alexandria ALEX

Alex-ID: agm005680296 · Space group: P2_1/c (#14)

Basic Information

Formula
Ce3(SmSi2)2
Alex-ID
agm005680296
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
442.58
ų
Cell a
7.6740
Å
Cell b
7.7340
Å
Cell c
7.7645
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(SmSi2)2
Ce
6.00 · 33.3%
Sm
4.00 · 22.2%
Si
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-0.6331
eV/atom
Corrected total energy
-109.2774
eV
Raw total energy
-109.2774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
31.9248
Total magnetisation
4.6432
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Ce5Si3 SmSi CeSi

Computed at

2023-06-28 08:13:47.208085

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: agm005680296).

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 agm005680296
data_agm005680296
_cell_length_a     7.67399
_cell_length_b     7.73398
_cell_length_c     7.76446
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.17811
_cell_volume       442.57603
_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 0.00000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Ce3 Ce 0.75146 0.24444 0.81301 1.00000
  Ce4 Ce 0.74854 0.75556 0.31301 1.00000
  Ce5 Ce 0.24854 0.75556 0.18699 1.00000
  Ce6 Ce 0.25146 0.24444 0.68699 1.00000
  Sm1 Sm 0.59141 0.20387 0.31709 1.00000
  Sm2 Sm 0.90859 0.79613 0.81709 1.00000
  Sm3 Sm 0.40859 0.79613 0.68291 1.00000
  Sm4 Sm 0.09141 0.20387 0.18291 1.00000
  Si1 Si 0.88501 0.08120 0.52428 1.00000
  Si2 Si 0.61499 0.91880 0.02428 1.00000
  Si3 Si 0.11499 0.91880 0.47572 1.00000
  Si4 Si 0.38501 0.08120 0.97572 1.00000
  Si5 Si 0.88206 0.49108 0.11491 1.00000
  Si6 Si 0.61794 0.50892 0.61491 1.00000
  Si7 Si 0.11794 0.50892 0.88509 1.00000
  Si8 Si 0.38206 0.49108 0.38509 1.00000
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