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Ce3Sn3Os2

Alexandria ALEX

Alex-ID: agm002243273 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Sn3Os2
Alex-ID
agm002243273
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
197.43
ų
Cell a
4.7176
Å
Cell b
5.1355
Å
Cell c
8.6084
Å
α angle
99.76
°
β angle
105.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Sn3Os2
Os
2.00 · 25.0%
Sn
3.00 · 37.5%
Ce
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-0.4459
eV/atom
Corrected total energy
-55.8369
eV
Raw total energy
-55.8369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
8.4981
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3C3_1_spg12

Decomposition

Ce11Sn9Os4 CeSn2 CeOs2

Computed at

2018-07-05 20:27:15

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: agm002243273).

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 agm002243273
data_agm002243273
_cell_length_a     4.71758
_cell_length_b     5.13553
_cell_length_c     8.60836
_cell_angle_alpha  99.76258
_cell_angle_beta   105.90515
_cell_angle_gamma  90.00090
_cell_volume       197.43066
_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
  Os1 Os 0.78950 0.88737 0.57897 1.00000
  Os2 Os 0.21050 0.11263 0.42103 1.00000
  Sn1 Sn 0.36851 0.93753 0.73701 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
  Sn3 Sn 0.63149 0.06247 0.26299 1.00000
  Ce1 Ce 0.82700 0.41134 0.65398 1.00000
  Ce2 Ce 0.17300 0.58866 0.34602 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
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