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Cs2SrRu

Alexandria ALEX

Alex-ID: agm005490885 · Space group: Fd-3m (#227)

Basic Information

Formula
Cs2SrRu
Alex-ID
agm005490885
Elements
3
Sites
8
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
486.69
ų
Cell a
8.8293
Å
Cell b
8.8293
Å
Cell c
8.8293
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2SrRu
Cs
4.00 · 50.0%
Sr
2.00 · 25.0%
Ru
2.00 · 25.0%

Energy & Stability

Energy above hull
1.2166
eV/atom
Formation energy
1.2166
eV/atom
Corrected total energy
-15.6237
eV
Raw total energy
-15.6237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0477
eV
DOS at Fermi level
11.3400
Total magnetisation
0.4977
μB

Additional Information

Prototype ID

ABC2_49_spg227

Decomposition

Cs Sr Ru

Computed at

2023-03-19 04:31:12.816711

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: agm005490885).

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 agm005490885
data_agm005490885
_cell_length_a     8.82925
_cell_length_b     8.82925
_cell_length_c     8.82925
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       486.69488
_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
  Cs1 Cs 0.12500 0.62500 0.62500 1.00000
  Cs2 Cs 0.62500 0.12500 0.62500 1.00000
  Cs3 Cs 0.62500 0.62500 0.12500 1.00000
  Cs4 Cs 0.62500 0.62500 0.62500 1.00000
  Sr1 Sr 0.25000 0.25000 0.25000 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.75000 0.75000 0.75000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
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