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Ce3Si5Os6

Alexandria ALEX

Alex-ID: agm005703544 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ce3Si5Os6
Alex-ID
agm005703544
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
494.09
ų
Cell a
4.1006
Å
Cell b
9.6622
Å
Cell c
12.4704
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Si5Os6
Ce
6.00 · 21.4%
Si
10.00 · 35.7%
Os
12.00 · 42.9%

Energy & Stability

Energy above hull
0.1157
eV/atom
Formation energy
-0.5497
eV/atom
Corrected total energy
-239.9822
eV
Raw total energy
-239.9822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
27.2356
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_15_spg59

Decomposition

Ce(SiOs)2 CeOs2

Computed at

2023-06-30 14:14:57.845807

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: agm005703544).

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 agm005703544
data_agm005703544
_cell_length_a     4.10063
_cell_length_b     9.66220
_cell_length_c     12.47040
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       494.09080
_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 0.25174 0.66233 1.00000
  Ce2 Ce 0.50000 0.74826 0.16233 1.00000
  Ce3 Ce 0.50000 0.74826 0.83767 1.00000
  Ce4 Ce 0.00000 0.25309 0.00000 1.00000
  Ce5 Ce 0.50000 0.74691 0.50000 1.00000
  Ce6 Ce 0.00000 0.25174 0.33767 1.00000
  Si1 Si 0.00000 0.51428 0.87654 1.00000
  Si2 Si 0.00000 0.85116 0.67287 1.00000
  Si3 Si 0.00000 0.89953 0.00000 1.00000
  Si4 Si 0.50000 0.48572 0.62346 1.00000
  Si5 Si 0.50000 0.10047 0.50000 1.00000
  Si6 Si 0.00000 0.51428 0.12346 1.00000
  Si7 Si 0.50000 0.48572 0.37654 1.00000
  Si8 Si 0.00000 0.85116 0.32713 1.00000
  Si9 Si 0.50000 0.14884 0.82713 1.00000
  Si10 Si 0.50000 0.14884 0.17287 1.00000
  Os1 Os 0.00000 0.01169 0.82870 1.00000
  Os2 Os 0.50000 0.98831 0.67130 1.00000
  Os3 Os 0.50000 0.40021 0.80345 1.00000
  Os4 Os 0.50000 0.52207 0.00000 1.00000
  Os5 Os 0.00000 0.47793 0.50000 1.00000
  Os6 Os 0.00000 0.59979 0.69655 1.00000
  Os7 Os 0.00000 0.59979 0.30345 1.00000
  Os8 Os 0.50000 0.02613 0.00000 1.00000
  Os9 Os 0.00000 0.01169 0.17130 1.00000
  Os10 Os 0.50000 0.40021 0.19655 1.00000
  Os11 Os 0.00000 0.97387 0.50000 1.00000
  Os12 Os 0.50000 0.98831 0.32870 1.00000
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