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Cs3IF2

Alexandria ALEX

Alex-ID: agm005668805 · Space group: Immm (#71)

Basic Information

Formula
Cs3IF2
Alex-ID
agm005668805
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
470.82
ų
Cell a
5.0522
Å
Cell b
6.0870
Å
Cell c
15.3100
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3IF2
Cs
6.00 · 50.0%
I
2.00 · 16.7%
F
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-2.4292
eV/atom
Corrected total energy
-43.0712
eV
Raw total energy
-43.0712
eV

Electronic Structure

Indirect band gap
4.1004
eV
Direct band gap
4.1004
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0029
μB

Additional Information

Prototype ID

AB2C3_1004_spg12

Decomposition

CsI CsF

Computed at

2023-08-29 15:44:23.933430

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: agm005668805).

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 agm005668805
data_agm005668805
_cell_length_a     5.05217
_cell_length_b     6.08700
_cell_length_c     15.30999
_cell_angle_alpha  90.00026
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       470.82135
_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 0.75000 0.25062 0.25000 1.00000
  Cs2 Cs 0.25000 0.74938 0.75000 1.00000
  Cs3 Cs 0.75000 0.75018 0.03824 1.00000
  Cs4 Cs 0.25000 0.24982 0.96176 1.00000
  Cs5 Cs 0.25000 0.24982 0.53823 1.00000
  Cs6 Cs 0.75000 0.75018 0.46177 1.00000
  I1 I 0.25000 0.75077 0.25001 1.00000
  I2 I 0.75000 0.24923 0.74999 1.00000
  F1 F 0.25000 0.74939 0.94097 1.00000
  F2 F 0.75000 0.25061 0.05903 1.00000
  F3 F 0.75000 0.25061 0.44096 1.00000
  F4 F 0.25000 0.74939 0.55904 1.00000
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