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CsIn3F9

Alexandria ALEX

Alex-ID: agm023211151 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CsIn3F9
Alex-ID
agm023211151
Elements
3
Sites
26
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
480.63
ų
Cell a
6.7007
Å
Cell b
8.6074
Å
Cell c
8.3425
Å
α angle
90.00
°
β angle
92.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsIn3F9
Cs
2.00 · 7.7%
In
6.00 · 23.1%
F
18.00 · 69.2%

Energy & Stability

Energy above hull
0.0431
eV/atom
Formation energy
-2.8005
eV/atom
Corrected total energy
-116.7124
eV
Raw total energy
-116.7124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5298
eV
DOS at Fermi level
1.9631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_658_spg11

Decomposition

CsIn3F10 CsInF4 CsIn5F12

Computed at

2024-12-18 04:14:25

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: agm023211151).

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 agm023211151
data_agm023211151
_cell_length_a     6.70071
_cell_length_b     8.60741
_cell_length_c     8.34251
_cell_angle_alpha  90.00000
_cell_angle_beta   92.68189
_cell_angle_gamma  90.00000
_cell_volume       480.63364
_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 0.49920 0.75000 0.00220 1.00000
  Cs2 Cs 0.50080 0.25000 0.99780 1.00000
  In1 In 0.50000 0.00000 0.50000 1.00000
  In2 In 0.50000 0.50000 0.50000 1.00000
  In3 In 0.03696 0.50017 0.78797 1.00000
  In4 In 0.03696 0.99983 0.78797 1.00000
  In5 In 0.96304 0.00017 0.21203 1.00000
  In6 In 0.96304 0.49983 0.21203 1.00000
  F1 F 0.49700 0.75000 0.49570 1.00000
  F2 F 0.35299 0.99866 0.72452 1.00000
  F3 F 0.35299 0.50134 0.72452 1.00000
  F4 F 0.19147 0.00076 0.03262 1.00000
  F5 F 0.19147 0.49924 0.03262 1.00000
  F6 F 0.05368 0.75000 0.78983 1.00000
  F7 F 0.20138 0.00279 0.39324 1.00000
  F8 F 0.20138 0.49721 0.39324 1.00000
  F9 F 0.94811 0.75000 0.21339 1.00000
  F10 F 0.05189 0.25000 0.78661 1.00000
  F11 F 0.79862 0.99721 0.60676 1.00000
  F12 F 0.79862 0.50279 0.60676 1.00000
  F13 F 0.94632 0.25000 0.21017 1.00000
  F14 F 0.80853 0.99924 0.96738 1.00000
  F15 F 0.80853 0.50076 0.96738 1.00000
  F16 F 0.64701 0.00134 0.27548 1.00000
  F17 F 0.64701 0.49866 0.27548 1.00000
  F18 F 0.50300 0.25000 0.50430 1.00000
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