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In4SeF8

Alexandria ALEX

Alex-ID: agm097410586 · Space group: P1 (#1)

Basic Information

Formula
In4SeF8
Alex-ID
agm097410586
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
234.45
ų
Cell a
5.1625
Å
Cell b
6.8184
Å
Cell c
7.6358
Å
α angle
113.22
°
β angle
107.90
°
γ angle
79.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In4SeF8
In
4.00 · 30.8%
Se
1.00 · 7.7%
F
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0947
eV/atom
Formation energy
-2.3272
eV/atom
Corrected total energy
-56.1866
eV
Raw total energy
-56.1866
eV

Electronic Structure

Indirect band gap
0.9525
eV
Direct band gap
1.2419
eV
DOS at Fermi level
-0.0351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1776_spg1

Decomposition

InSe InF3 InF2

Computed at

2025-06-15 09:35:20

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: agm097410586).

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 agm097410586
data_agm097410586
_cell_length_a     5.16254
_cell_length_b     6.81837
_cell_length_c     7.63583
_cell_angle_alpha  113.22142
_cell_angle_beta   107.90166
_cell_angle_gamma  79.41607
_cell_volume       234.44839
_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
  In1 In 0.01166 0.01359 0.99779 1.00000
  In2 In 0.38214 0.50747 0.05066 1.00000
  In3 In 0.98092 0.50899 0.50401 1.00000
  In4 In 0.86977 0.00193 0.43889 1.00000
  Se1 Se 0.55605 0.92983 0.05547 1.00000
  F1 F 0.86053 0.10571 0.74537 1.00000
  F2 F 0.00176 0.66766 0.80758 1.00000
  F3 F 0.66817 0.72180 0.39948 1.00000
  F4 F 0.66408 0.32857 0.46906 1.00000
  F5 F 0.18412 0.76873 0.54476 1.00000
  F6 F 0.18803 0.23318 0.55849 1.00000
  F7 F 0.00114 0.34921 0.20188 1.00000
  F8 F 0.13162 0.86334 0.22657 1.00000
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