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CsCa2F5

Alexandria ALEX

Alex-ID: agm005986705 · Space group: Immm (#71)

Basic Information

Formula
CsCa2F5
Alex-ID
agm005986705
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
136.91
ų
Cell a
3.6934
Å
Cell b
7.1357
Å
Cell c
7.1357
Å
α angle
49.42
°
β angle
75.00
°
γ angle
75.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCa2F5
Cs
1.00 · 12.5%
Ca
2.00 · 25.0%
F
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0607
eV/atom
Formation energy
-3.8735
eV/atom
Corrected total energy
-42.9517
eV
Raw total energy
-42.9517
eV

Electronic Structure

Indirect band gap
6.5461
eV
Direct band gap
6.5461
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0780
μB

Additional Information

Prototype ID

AB2C5_55_spg71

Decomposition

CsCaF3 CaF2

Computed at

2023-08-24 14:22:40

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: agm005986705).

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 agm005986705
data_agm005986705
_cell_length_a     3.69344
_cell_length_b     7.13568
_cell_length_c     7.13568
_cell_angle_alpha  49.41922
_cell_angle_beta   75.00106
_cell_angle_gamma  75.00106
_cell_volume       136.91263
_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
  Ca1 Ca 0.81710 0.68290 0.68290 1.00000
  Ca2 Ca 0.18290 0.31710 0.31710 1.00000
  F1 F 0.00000 0.50000 0.50000 1.00000
  F2 F 0.66865 0.57748 0.08522 1.00000
  F3 F 0.33135 0.42252 0.91478 1.00000
  F4 F 0.33135 0.91478 0.42252 1.00000
  F5 F 0.66865 0.08522 0.57748 1.00000
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