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CeTh4(SiOs)10

Alexandria ALEX

Alex-ID: agm021127326 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
CeTh4(SiOs)10
Alex-ID
agm021127326
Elements
4
Sites
25
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
436.81
ų
Cell a
24.7229
Å
Cell b
24.7229
Å
Cell c
24.7229
Å
α angle
170.21
°
β angle
170.21
°
γ angle
13.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTh4(SiOs)10
Ce
1.00 · 4.0%
Th
4.00 · 16.0%
Si
10.00 · 40.0%
Os
10.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7687
eV/atom
Corrected total energy
-221.3693
eV
Raw total energy
-221.3693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
14.0641
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C10D10_0_spg139

Decomposition

Ce(SiOs)2 Th(SiOs)2

Computed at

2024-12-14 12:19:15.258869

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: agm021127326).

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 agm021127326
data_agm021127326
_cell_length_a     24.72289
_cell_length_b     24.72289
_cell_length_c     24.72289
_cell_angle_alpha  170.21097
_cell_angle_beta   170.21097
_cell_angle_gamma  13.86072
_cell_volume       436.80779
_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 0.00000 0.00000 1.00000
  Th1 Th 0.59962 0.59962 0.00000 1.00000
  Th2 Th 0.19985 0.19985 0.00000 1.00000
  Th3 Th 0.80015 0.80015 0.00000 1.00000
  Th4 Th 0.40038 0.40038 0.00000 1.00000
  Si1 Si 0.52558 0.52558 0.00000 1.00000
  Si2 Si 0.12564 0.12564 0.00000 1.00000
  Si3 Si 0.72588 0.72588 0.00000 1.00000
  Si4 Si 0.32607 0.32607 0.00000 1.00000
  Si5 Si 0.92643 0.92643 0.00000 1.00000
  Si6 Si 0.07357 0.07357 0.00000 1.00000
  Si7 Si 0.67393 0.67393 0.00000 1.00000
  Si8 Si 0.27412 0.27412 0.00000 1.00000
  Si9 Si 0.87436 0.87436 0.00000 1.00000
  Si10 Si 0.47442 0.47442 0.00000 1.00000
  Os1 Os 0.54957 0.04957 0.50000 1.00000
  Os2 Os 0.14978 0.64978 0.50000 1.00000
  Os3 Os 0.75000 0.25000 0.50000 1.00000
  Os4 Os 0.35022 0.85022 0.50000 1.00000
  Os5 Os 0.95043 0.45043 0.50000 1.00000
  Os6 Os 0.04957 0.54957 0.50000 1.00000
  Os7 Os 0.64978 0.14978 0.50000 1.00000
  Os8 Os 0.25000 0.75000 0.50000 1.00000
  Os9 Os 0.85022 0.35022 0.50000 1.00000
  Os10 Os 0.45043 0.95043 0.50000 1.00000
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