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Cs2IF7

Alexandria ALEX

Alex-ID: agm087288917 · Space group: Cmcm (#63)

Basic Information

Formula
Cs2IF7
Alex-ID
agm087288917
Elements
3
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
435.81
ų
Cell a
6.7550
Å
Cell b
9.0363
Å
Cell c
7.8956
Å
α angle
90.00
°
β angle
115.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2IF7
Cs
4.00 · 20.0%
I
2.00 · 10.0%
F
14.00 · 70.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4928
eV/atom
Corrected total energy
-76.2689
eV
Raw total energy
-76.2689
eV

Electronic Structure

Indirect band gap
4.0550
eV
Direct band gap
4.0561
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_2018_spg63

Decomposition

Cs2IF7

Computed at

2025-03-15 06:10:58

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: agm087288917).

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 agm087288917
data_agm087288917
_cell_length_a     6.75504
_cell_length_b     9.03627
_cell_length_c     7.89562
_cell_angle_alpha  90.00000
_cell_angle_beta   115.27751
_cell_angle_gamma  90.00000
_cell_volume       435.80515
_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 0.50077 0.65217 0.00152 1.00000
  Cs2 Cs 0.49923 0.15217 0.99848 1.00000
  Cs3 Cs 0.19072 0.40302 0.38029 1.00000
  Cs4 Cs 0.80928 0.90302 0.61971 1.00000
  I1 I 0.12599 0.90316 0.25269 1.00000
  I2 I 0.87401 0.40316 0.74731 1.00000
  F1 F 0.18930 0.40248 0.99190 1.00000
  F2 F 0.81070 0.90248 0.00810 1.00000
  F3 F 0.35419 0.06656 0.30898 1.00000
  F4 F 0.64581 0.56656 0.69102 1.00000
  F5 F 0.35492 0.73997 0.31050 1.00000
  F6 F 0.64508 0.23997 0.68950 1.00000
  F7 F 0.26584 0.90398 0.53351 1.00000
  F8 F 0.73416 0.40398 0.46649 1.00000
  F9 F 0.19646 0.90249 0.00795 1.00000
  F10 F 0.80354 0.40249 0.99205 1.00000
  F11 F 0.95506 0.73972 0.31023 1.00000
  F12 F 0.04494 0.23972 0.68977 1.00000
  F13 F 0.04576 0.56679 0.69128 1.00000
  F14 F 0.95424 0.06679 0.30872 1.00000
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