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CsSrF3

Alexandria ALEX

Alex-ID: agm003063571 · Space group: C2/m (#12)

Basic Information

Formula
CsSrF3
Alex-ID
agm003063571
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.26
ų
Cell a
16.5662
Å
Cell b
7.1283
Å
Cell c
7.1283
Å
α angle
142.31
°
β angle
146.00
°
γ angle
34.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSrF3
Cs
2.00 · 20.0%
Sr
2.00 · 20.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-3.6605
eV/atom
Corrected total energy
-50.2201
eV
Raw total energy
-50.2201
eV

Electronic Structure

Indirect band gap
5.5291
eV
Direct band gap
5.5882
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC3_1991_spg12

Decomposition

CsSrF3

Computed at

2016-04-13 21:40:48

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: agm003063571).

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 agm003063571
data_agm003063571
_cell_length_a     16.56615
_cell_length_b     7.12829
_cell_length_c     7.12829
_cell_angle_alpha  142.30557
_cell_angle_beta   145.99744
_cell_angle_gamma  34.00256
_cell_volume       248.26381
_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 0.61199 0.01536 0.98464 1.00000
  Cs2 Cs 0.38801 0.98464 0.01536 1.00000
  Sr1 Sr 0.91884 0.94949 0.05051 1.00000
  Sr2 Sr 0.08116 0.05051 0.94949 1.00000
  F1 F 0.82701 0.22049 0.77951 1.00000
  F2 F 0.17299 0.77951 0.22049 1.00000
  F3 F 0.98380 0.33589 0.66411 1.00000
  F4 F 0.01620 0.66411 0.33589 1.00000
  F5 F 0.36604 0.79480 0.20520 1.00000
  F6 F 0.63396 0.20520 0.79480 1.00000
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