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Cs4ClF3

Alexandria ALEX

Alex-ID: agm006010873 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs4ClF3
Alex-ID
agm006010873
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
264.95
ų
Cell a
6.5028
Å
Cell b
6.5027
Å
Cell c
7.7718
Å
α angle
114.73
°
β angle
114.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4ClF3
Cs
4.00 · 50.0%
F
3.00 · 37.5%
Cl
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0519
eV/atom
Formation energy
-2.6699
eV/atom
Corrected total energy
-30.3006
eV
Raw total energy
-30.3006
eV

Electronic Structure

Indirect band gap
4.8405
eV
Direct band gap
4.8405
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2157
μB

Additional Information

Prototype ID

AB3C4_3_spg139

Decomposition

CsCl CsF

Computed at

2023-10-20 00:42:18

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: agm006010873).

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 agm006010873
data_agm006010873
_cell_length_a     6.50276
_cell_length_b     6.50274
_cell_length_c     7.77177
_cell_angle_alpha  114.72949
_cell_angle_beta   114.72952
_cell_angle_gamma  90.00424
_cell_volume       264.94720
_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 1.00000 0.50000 0.99999 1.00000
  Cs2 Cs 0.50000 0.00000 0.00000 1.00000
  Cs3 Cs 0.27092 0.27092 0.54175 1.00000
  Cs4 Cs 0.72908 0.72908 0.45825 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.74999 0.25000 0.49999 1.00000
  F3 F 0.25000 0.75000 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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