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SrCe(SiOs)4

Alexandria ALEX

Alex-ID: agm022062286 · Space group: P4/mmm (#123)

Basic Information

Formula
SrCe(SiOs)4
Alex-ID
agm022062286
Elements
4
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
180.36
ų
Cell a
4.2243
Å
Cell b
4.2243
Å
Cell c
10.1070
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCe(SiOs)4
Sr
1.00 · 10.0%
Ce
1.00 · 10.0%
Si
4.00 · 40.0%
Os
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-0.5938
eV/atom
Corrected total energy
-80.1724
eV
Raw total energy
-80.1724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0453
eV
DOS at Fermi level
6.3262
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC4D4_3_spg123

Decomposition

Ce(SiOs)2 Sr(SiOs)2

Computed at

2025-03-02 03:23:30

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: agm022062286).

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 agm022062286
data_agm022062286
_cell_length_a     4.22429
_cell_length_b     4.22429
_cell_length_c     10.10698
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.35549
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.50000 0.50000 0.15038 1.00000
  Si2 Si 0.00000 0.00000 0.62420 1.00000
  Si3 Si 0.00000 0.00000 0.37580 1.00000
  Si4 Si 0.50000 0.50000 0.84962 1.00000
  Os1 Os 0.00000 0.50000 0.26285 1.00000
  Os2 Os 0.50000 0.00000 0.73715 1.00000
  Os3 Os 0.50000 0.00000 0.26285 1.00000
  Os4 Os 0.00000 0.50000 0.73715 1.00000
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