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CsRb2Sr2F7

Alexandria ALEX

Alex-ID: agm030200477 · Space group: I4/mmm (#139)

Basic Information

Formula
CsRb2Sr2F7
Alex-ID
agm030200477
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
275.41
ų
Cell a
12.4517
Å
Cell b
12.4517
Å
Cell c
12.4517
Å
α angle
157.80
°
β angle
157.80
°
γ angle
31.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb2Sr2F7
Cs
1.00 · 8.3%
Rb
2.00 · 16.7%
Sr
2.00 · 16.7%
F
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
-3.5401
eV/atom
Corrected total energy
-58.5953
eV
Raw total energy
-58.5952
eV

Electronic Structure

Indirect band gap
5.5016
eV
Direct band gap
5.5332
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2505
μB

Additional Information

Prototype ID

AB2C2D7_201_spg12

Decomposition

CsSrF3 RbF SrF2

Computed at

2024-12-06 23:49:37.684173

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: agm030200477).

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 agm030200477
data_agm030200477
_cell_length_a     12.45165
_cell_length_b     12.45165
_cell_length_c     12.45165
_cell_angle_alpha  157.79994
_cell_angle_beta   157.79994
_cell_angle_gamma  31.59853
_cell_volume       275.40941
_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 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.18760 0.18760 0.00000 1.00000
  Rb2 Rb 0.81240 0.81240 0.00000 1.00000
  Sr1 Sr 0.39825 0.39825 0.00000 1.00000
  Sr2 Sr 0.60175 0.60175 0.00000 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.70125 0.70125 0.00000 1.00000
  F3 F 0.29875 0.29875 0.00000 1.00000
  F4 F 0.60088 0.10088 0.50000 1.00000
  F5 F 0.10088 0.60088 0.50000 1.00000
  F6 F 0.89912 0.39912 0.50000 1.00000
  F7 F 0.39912 0.89912 0.50000 1.00000
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