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Sr8Ce4O

Alexandria ALEX

Alex-ID: agm097939241 · Space group: C2 (#5)

Basic Information

Formula
Sr8Ce4O
Alex-ID
agm097939241
Elements
3
Sites
13
Space group
C2 (#5)
Crystal system
monoclinic
Volume
559.80
ų
Cell a
3.8714
Å
Cell b
12.9629
Å
Cell c
12.9526
Å
α angle
59.46
°
β angle
90.79
°
γ angle
90.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8Ce4O
Sr
8.00 · 61.5%
Ce
4.00 · 30.8%
O
1.00 · 7.7%

Energy & Stability

Energy above hull
0.3147
eV/atom
Formation energy
-0.1824
eV/atom
Corrected total energy
-44.5813
eV
Raw total energy
-43.8790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
41.2830
Total magnetisation
6.7062
μB

Additional Information

Prototype ID

AB4C8_1385_spg5

Decomposition

CeO Sr Ce

Computed at

2025-06-22 13:57:27

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: agm097939241).

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 agm097939241
data_agm097939241
_cell_length_a     3.87143
_cell_length_b     12.96291
_cell_length_c     12.95260
_cell_angle_alpha  59.46169
_cell_angle_beta   90.78559
_cell_angle_gamma  90.63792
_cell_volume       559.80118
_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 0.36408 0.15681 0.18536 1.00000
  Sr2 Sr 0.31458 0.65750 0.17635 1.00000
  Sr3 Sr 0.35743 0.65942 0.67126 1.00000
  Sr4 Sr 0.44257 0.15818 0.67751 1.00000
  Sr5 Sr 0.68470 0.82465 0.34150 1.00000
  Sr6 Sr 0.65288 0.32868 0.34029 1.00000
  Sr7 Sr 0.55707 0.32125 0.84287 1.00000
  Sr8 Sr 0.62592 0.81547 0.84367 1.00000
  Ce1 Ce 0.00215 0.01486 0.98466 1.00000
  Ce2 Ce 0.99455 0.48505 0.00660 1.00000
  Ce3 Ce 0.99882 0.48812 0.51248 1.00000
  Ce4 Ce 0.00381 0.99182 0.51660 1.00000
  O1 O 0.50143 0.09819 0.90085 1.00000
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