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Ce4SiOs2

Alexandria ALEX

Alex-ID: agm003458078 · Space group: I-42d (#122)

Basic Information

Formula
Ce4SiOs2
Alex-ID
agm003458078
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
328.35
ų
Cell a
7.5463
Å
Cell b
7.5473
Å
Cell c
7.5285
Å
α angle
107.45
°
β angle
107.45
°
γ angle
113.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4SiOs2
Ce
8.00 · 57.1%
Si
2.00 · 14.3%
Os
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1160
eV/atom
Formation energy
-0.2676
eV/atom
Corrected total energy
-106.9828
eV
Raw total energy
-106.9828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
28.3198
Total magnetisation
-0.0164
μB

Additional Information

Prototype ID

AB2C4_905_spg9

Decomposition

Ce5Si2Os CeSiOs Ce7Os3

Computed at

2022-02-19 22:23:26.883780

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: agm003458078).

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 agm003458078
data_agm003458078
_cell_length_a     7.54634
_cell_length_b     7.54730
_cell_length_c     7.52846
_cell_angle_alpha  107.45444
_cell_angle_beta   107.45128
_cell_angle_gamma  113.68710
_cell_volume       328.35203
_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 0.99699 0.24821 0.38080 1.00000
  Ce2 Ce 0.38085 0.50211 0.24733 1.00000
  Ce3 Ce 0.86725 0.61586 0.61899 1.00000
  Ce4 Ce 0.75237 0.13135 0.74788 1.00000
  Ce5 Ce 0.38348 0.00463 0.25236 1.00000
  Ce6 Ce 0.25453 0.13309 0.75232 1.00000
  Ce7 Ce 0.49849 0.74697 0.88080 1.00000
  Ce8 Ce 0.86624 0.61782 0.11938 1.00000
  Si1 Si 0.24994 0.74972 0.50000 1.00000
  Si2 Si 0.99978 0.99971 0.99983 1.00000
  Os1 Os 0.48600 0.37558 0.61175 1.00000
  Os2 Os 0.76393 0.87457 0.38840 1.00000
  Os3 Os 0.62570 0.23645 0.11197 1.00000
  Os4 Os 0.12444 0.51394 0.88818 1.00000
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