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Ce3SmSi4

Alexandria ALEX

Alex-ID: agm003550150 · Space group: Immm (#71)

Basic Information

Formula
Ce3SmSi4
Alex-ID
agm003550150
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
203.85
ų
Cell a
4.0022
Å
Cell b
6.4133
Å
Cell c
8.7955
Å
α angle
111.38
°
β angle
103.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3SmSi4
Ce
3.00 · 37.5%
Sm
1.00 · 12.5%
Si
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2248
eV/atom
Formation energy
-0.4845
eV/atom
Corrected total energy
-48.0931
eV
Raw total energy
-48.0931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
14.5411
Total magnetisation
1.0037
μB

Additional Information

Prototype ID

AB3C4_353_spg71

Decomposition

SmSi CeSi

Computed at

2022-03-23 02:43:24.630314

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: agm003550150).

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 agm003550150
data_agm003550150
_cell_length_a     4.00221
_cell_length_b     6.41328
_cell_length_c     8.79551
_cell_angle_alpha  111.37704
_cell_angle_beta   103.15077
_cell_angle_gamma  90.00000
_cell_volume       203.85375
_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 0.00000 1.00000
  Ce2 Ce 0.19559 0.19549 0.39117 1.00000
  Ce3 Ce 0.80441 0.80451 0.60883 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Si1 Si 0.36870 0.55281 0.73739 1.00000
  Si2 Si 0.63130 0.44719 0.26261 1.00000
  Si3 Si 0.63124 0.81518 0.26248 1.00000
  Si4 Si 0.36876 0.18482 0.73752 1.00000
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