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Ce(SnOs)2

Alexandria ALEX

Alex-ID: agm002243199 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce(SnOs)2
Alex-ID
agm002243199
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
110.39
ų
Cell a
4.5207
Å
Cell b
4.5207
Å
Cell c
6.2766
Å
α angle
111.11
°
β angle
111.11
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(SnOs)2
Os
2.00 · 40.0%
Sn
2.00 · 40.0%
Ce
1.00 · 20.0%

Energy & Stability

Energy above hull
0.4150
eV/atom
Formation energy
0.0568
eV/atom
Corrected total energy
-36.1153
eV
Raw total energy
-36.1153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
10.2580
Total magnetisation
0.9227
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

CeSn2 Os

Computed at

2018-06-26 14:35:21

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: agm002243199).

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 agm002243199
data_agm002243199
_cell_length_a     4.52069
_cell_length_b     4.52069
_cell_length_c     6.27661
_cell_angle_alpha  111.11248
_cell_angle_beta   111.11279
_cell_angle_gamma  89.98810
_cell_volume       110.38622
_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 0.24998 0.75003 0.50000 1.00000
  Os2 Os 0.75002 0.24998 0.50000 1.00000
  Sn1 Sn 0.62907 0.62906 0.25818 1.00000
  Sn2 Sn 0.37094 0.37094 0.74182 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
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