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Cs2IF

Alexandria ALEX

Alex-ID: agm005686689 · Space group: P4/nmm (#129)

Basic Information

Formula
Cs2IF
Alex-ID
agm005686689
Elements
3
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
354.05
ų
Cell a
5.6346
Å
Cell b
5.6346
Å
Cell c
11.1515
Å
α angle
90.01
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2IF
Cs
4.00 · 50.0%
I
2.00 · 25.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-2.2110
eV/atom
Corrected total energy
-27.0550
eV
Raw total energy
-27.0550
eV

Electronic Structure

Indirect band gap
3.9884
eV
Direct band gap
3.9907
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0053
μB

Additional Information

Prototype ID

ABC2_1038_spg31

Decomposition

CsI CsF

Computed at

2023-07-12 01:18:11.911894

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: agm005686689).

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 agm005686689
data_agm005686689
_cell_length_a     5.63459
_cell_length_b     5.63459
_cell_length_c     11.15154
_cell_angle_alpha  90.01255
_cell_angle_beta   90.01255
_cell_angle_gamma  89.99988
_cell_volume       354.04588
_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 0.75033 0.75033 0.83713 1.00000
  Cs2 Cs 0.74996 0.25004 0.50000 1.00000
  Cs3 Cs 0.24967 0.24967 0.16287 1.00000
  Cs4 Cs 0.25004 0.74996 0.50000 1.00000
  I1 I 0.25039 0.25039 0.80374 1.00000
  I2 I 0.74961 0.74961 0.19626 1.00000
  F1 F 0.24991 0.24991 0.41395 1.00000
  F2 F 0.75009 0.75009 0.58605 1.00000
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