Navigation

HEAS Data Platform · Materials Science Database

Cs4InF7

Alexandria ALEX

Alex-ID: agm013671804 · Space group: C2/m (#12)

Basic Information

Formula
Cs4InF7
Alex-ID
agm013671804
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.08
ų
Cell a
8.4562
Å
Cell b
8.4562
Å
Cell c
10.7137
Å
α angle
59.39
°
β angle
120.61
°
γ angle
149.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4InF7
Cs
4.00 · 33.3%
In
1.00 · 8.3%
F
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0430
eV/atom
Formation energy
-2.9427
eV/atom
Corrected total energy
-51.4516
eV
Raw total energy
-51.4516
eV

Electronic Structure

Indirect band gap
3.7838
eV
Direct band gap
3.8910
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2598
μB

Additional Information

Prototype ID

AB4C7_723_spg1

Decomposition

Cs3InF6 CsF

Computed at

2025-02-26 11:12:45

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: agm013671804).

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 agm013671804
data_agm013671804
_cell_length_a     8.45619
_cell_length_b     8.45619
_cell_length_c     10.71371
_cell_angle_alpha  59.39451
_cell_angle_beta   120.60549
_cell_angle_gamma  149.94213
_cell_volume       326.07598
_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 0.46710 0.53290 0.66582 1.00000
  Cs2 Cs 0.53290 0.46710 0.33418 1.00000
  Cs3 Cs 0.25084 0.74916 0.80943 1.00000
  Cs4 Cs 0.74916 0.25084 0.19057 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  F1 F 0.11121 0.88879 0.22037 1.00000
  F2 F 0.88879 0.11121 0.77963 1.00000
  F3 F 0.89972 0.10028 0.06581 1.00000
  F4 F 0.10028 0.89972 0.93419 1.00000
  F5 F 0.63122 0.36878 0.64434 1.00000
  F6 F 0.50000 0.50000 0.00000 1.00000
  F7 F 0.36878 0.63122 0.35566 1.00000
Get direct link