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Cs7Rb12Sr

Alexandria ALEX

Alex-ID: agm005807346 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Cs7Rb12Sr
Alex-ID
agm005807346
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
2,037.60
ų
Cell a
12.8130
Å
Cell b
12.8130
Å
Cell c
12.8130
Å
α angle
81.30
°
β angle
81.30
°
γ angle
81.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs7Rb12Sr
Cs
7.00 · 35.0%
Rb
12.00 · 60.0%
Sr
1.00 · 5.0%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
0.0687
eV/atom
Corrected total energy
-17.9205
eV
Raw total energy
-17.9205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.2988
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_158_spg148

Decomposition

Cs Rb Sr

Computed at

2023-07-21 01:22:22.448157

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: agm005807346).

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 agm005807346
data_agm005807346
_cell_length_a     12.81302
_cell_length_b     12.81302
_cell_length_c     12.81302
_cell_angle_alpha  81.29936
_cell_angle_beta   81.29936
_cell_angle_gamma  81.29936
_cell_volume       2037.60110
_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 0.10749 0.69603 0.74641 1.00000
  Cs2 Cs 0.30397 0.25359 0.89251 1.00000
  Cs3 Cs 0.25359 0.89251 0.30397 1.00000
  Cs4 Cs 0.50000 0.50000 0.50000 1.00000
  Cs5 Cs 0.74641 0.10749 0.69603 1.00000
  Cs6 Cs 0.69603 0.74641 0.10749 1.00000
  Cs7 Cs 0.89251 0.30397 0.25359 1.00000
  Rb1 Rb 0.93684 0.35957 0.85449 1.00000
  Rb2 Rb 0.64043 0.14551 0.06316 1.00000
  Rb3 Rb 0.47829 0.15821 0.40372 1.00000
  Rb4 Rb 0.84179 0.59628 0.52171 1.00000
  Rb5 Rb 0.14551 0.06316 0.64043 1.00000
  Rb6 Rb 0.59628 0.52171 0.84179 1.00000
  Rb7 Rb 0.40372 0.47829 0.15821 1.00000
  Rb8 Rb 0.85449 0.93684 0.35957 1.00000
  Rb9 Rb 0.15821 0.40372 0.47829 1.00000
  Rb10 Rb 0.52171 0.84179 0.59628 1.00000
  Rb11 Rb 0.35957 0.85449 0.93684 1.00000
  Rb12 Rb 0.06316 0.64043 0.14551 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
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