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Ce8ThSi4

Alexandria ALEX

Alex-ID: agm098037401 · Space group: P1 (#1)

Basic Information

Formula
Ce8ThSi4
Alex-ID
agm098037401
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
321.12
ų
Cell a
5.9560
Å
Cell b
7.4141
Å
Cell c
8.0183
Å
α angle
114.66
°
β angle
88.18
°
γ angle
93.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8ThSi4
Ce
8.00 · 61.5%
Th
1.00 · 7.7%
Si
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1413
eV/atom
Formation energy
-0.3216
eV/atom
Corrected total energy
-80.7663
eV
Raw total energy
-80.7662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
31.7505
Total magnetisation
3.0387
μB

Additional Information

Prototype ID

AB4C8_828_spg12

Decomposition

CeThSi Ce5Si3 Ce

Computed at

2025-06-19 00:14:20

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: agm098037401).

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 agm098037401
data_agm098037401
_cell_length_a     5.95602
_cell_length_b     7.41410
_cell_length_c     8.01831
_cell_angle_alpha  114.66311
_cell_angle_beta   88.18455
_cell_angle_gamma  93.65524
_cell_volume       321.11731
_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 0.86327 0.27875 0.91404 1.00000
  Ce2 Ce 0.97942 0.48490 0.70415 1.00000
  Ce3 Ce 0.73196 0.64677 0.17649 1.00000
  Ce4 Ce 0.81580 0.19966 0.36429 1.00000
  Ce5 Ce 0.11192 0.79718 0.56941 1.00000
  Ce6 Ce 0.39101 0.31990 0.68974 1.00000
  Ce7 Ce 0.28815 0.30829 0.20064 1.00000
  Ce8 Ce 0.31127 0.02996 0.33697 1.00000
  Th1 Th 0.52490 0.86711 0.90649 1.00000
  Si1 Si 0.01812 0.91475 0.99201 1.00000
  Si2 Si 0.22910 0.61746 0.06305 1.00000
  Si3 Si 0.59076 0.58990 0.51373 1.00000
  Si4 Si 0.64433 0.94537 0.56898 1.00000
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