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Cs3Sr2F7

Alexandria ALEX

Alex-ID: agm005599343 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs3Sr2F7
Alex-ID
agm005599343
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
286.22
ų
Cell a
4.8155
Å
Cell b
4.8155
Å
Cell c
12.8039
Å
α angle
100.84
°
β angle
100.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Sr2F7
Cs
3.00 · 25.0%
Sr
2.00 · 16.7%
F
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-3.5578
eV/atom
Corrected total energy
-58.5860
eV
Raw total energy
-58.5860
eV

Electronic Structure

Indirect band gap
5.7624
eV
Direct band gap
5.7765
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2626
μB

Additional Information

Prototype ID

A2B3C7_1_spg139

Decomposition

CsSrF3 CsF

Computed at

2023-06-13 06:34:18.233552

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: agm005599343).

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 agm005599343
data_agm005599343
_cell_length_a     4.81548
_cell_length_b     4.81548
_cell_length_c     12.80388
_cell_angle_alpha  100.83886
_cell_angle_beta   100.83887
_cell_angle_gamma  90.00000
_cell_volume       286.21555
_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 0.31231 0.31231 0.62462 1.00000
  Cs2 Cs 0.68769 0.68769 0.37538 1.00000
  Cs3 Cs 0.50000 0.50000 0.00000 1.00000
  Sr1 Sr 0.09831 0.09831 0.19662 1.00000
  Sr2 Sr 0.90169 0.90169 0.80338 1.00000
  F1 F 0.00000 0.00000 0.00000 1.00000
  F2 F 0.90322 0.40322 0.80644 1.00000
  F3 F 0.40322 0.90322 0.80644 1.00000
  F4 F 0.09678 0.59678 0.19356 1.00000
  F5 F 0.59678 0.09678 0.19356 1.00000
  F6 F 0.19595 0.19595 0.39189 1.00000
  F7 F 0.80405 0.80405 0.60811 1.00000
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