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CeSi3Os

Alexandria ALEX

Alex-ID: agm002186752 · Space group: I4mm (#107)

Basic Information

Formula
CeSi3Os
Alex-ID
agm002186752
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
88.44
ų
Cell a
4.2061
Å
Cell b
4.2061
Å
Cell c
5.8160
Å
α angle
111.19
°
β angle
111.19
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSi3Os
Si
3.00 · 60.0%
Os
1.00 · 20.0%
Ce
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6558
eV/atom
Corrected total energy
-36.7119
eV
Raw total energy
-36.7119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1723
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

CeSi3Os

Computed at

2018-05-26 02:10:02

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: agm002186752).

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 agm002186752
data_agm002186752
_cell_length_a     4.20615
_cell_length_b     4.20615
_cell_length_c     5.81604
_cell_angle_alpha  111.18538
_cell_angle_beta   111.18538
_cell_angle_gamma  89.99499
_cell_volume       88.44361
_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
  Si1 Si 0.84381 0.34375 0.68757 1.00000
  Si2 Si 0.34375 0.84381 0.68757 1.00000
  Si3 Si 0.99934 0.99934 0.99868 1.00000
  Os1 Os 0.23408 0.23408 0.46786 1.00000
  Ce1 Ce 0.57425 0.57425 0.14843 1.00000
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