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SrCe6

Alexandria ALEX

Alex-ID: agm005406232 · Space group: Im-3m (#229)

Basic Information

Formula
SrCe6
Alex-ID
agm005406232
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
229.61
ų
Cell a
6.6815
Å
Cell b
6.6815
Å
Cell c
6.6815
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCe6
Sr
1.00 · 14.3%
Ce
6.00 · 85.7%

Energy & Stability

Energy above hull
0.5684
eV/atom
Formation energy
0.5684
eV/atom
Corrected total energy
-33.3137
eV
Raw total energy
-33.3137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.6099
Total magnetisation
3.8619
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

Ce Sr

Computed at

2022-12-15 20:01:36.256341

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: agm005406232).

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 agm005406232
data_agm005406232
_cell_length_a     6.68147
_cell_length_b     6.68147
_cell_length_c     6.68147
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       229.61156
_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 0.25000 0.75000 0.50000 1.00000
  Ce2 Ce 0.50000 0.75000 0.25000 1.00000
  Ce3 Ce 0.25000 0.50000 0.75000 1.00000
  Ce4 Ce 0.75000 0.25000 0.50000 1.00000
  Ce5 Ce 0.50000 0.25000 0.75000 1.00000
  Ce6 Ce 0.75000 0.50000 0.25000 1.00000
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