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Ce8SmSi4

Alexandria ALEX

Alex-ID: agm098046277 · Space group: P1 (#1)

Basic Information

Formula
Ce8SmSi4
Alex-ID
agm098046277
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
325.45
ų
Cell a
4.4875
Å
Cell b
9.0892
Å
Cell c
9.4110
Å
α angle
121.22
°
β angle
93.29
°
γ angle
82.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8SmSi4
Ce
8.00 · 61.5%
Sm
1.00 · 7.7%
Si
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1130
eV/atom
Formation energy
-0.3557
eV/atom
Corrected total energy
-78.5111
eV
Raw total energy
-78.5111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
32.5495
Total magnetisation
4.2803
μB

Additional Information

Prototype ID

AB4C8_1595_spg1

Decomposition

CeSmSi Ce5Si3 Ce

Computed at

2025-06-18 21:54:02

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: agm098046277).

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 agm098046277
data_agm098046277
_cell_length_a     4.48753
_cell_length_b     9.08921
_cell_length_c     9.41097
_cell_angle_alpha  121.22165
_cell_angle_beta   93.28530
_cell_angle_gamma  82.52341
_cell_volume       325.44706
_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 0.80165 0.22740 0.36609 1.00000
  Ce2 Ce 0.83063 0.14916 0.69601 1.00000
  Ce3 Ce 0.66849 0.68500 0.40959 1.00000
  Ce4 Ce 0.77693 0.63572 0.74547 1.00000
  Ce5 Ce 0.25323 0.32744 0.09733 1.00000
  Ce6 Ce 0.20429 0.39587 0.76185 1.00000
  Ce7 Ce 0.16213 0.68482 0.23077 1.00000
  Ce8 Ce 0.29545 0.90530 0.70367 1.00000
  Sm1 Sm 0.40957 0.88551 0.07948 1.00000
  Si1 Si 0.82544 0.04354 0.97405 1.00000
  Si2 Si 0.34092 0.04090 0.44802 1.00000
  Si3 Si 0.68919 0.51148 0.00528 1.00000
  Si4 Si 0.24209 0.50786 0.48239 1.00000
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