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Fe(Se3I4)2

Alexandria ALEX

Alex-ID: agm072631679 · Space group: P-1 (#2)

Basic Information

Formula
Fe(Se3I4)2
Alex-ID
agm072631679
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
631.66
ų
Cell a
7.0801
Å
Cell b
10.2924
Å
Cell c
9.5808
Å
α angle
69.34
°
β angle
83.16
°
γ angle
75.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(Se3I4)2
Fe
1.00 · 6.7%
Se
6.00 · 40.0%
I
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1176
eV/atom
Formation energy
0.0352
eV/atom
Corrected total energy
-41.2796
eV
Raw total energy
-41.2795
eV

Electronic Structure

Indirect band gap
0.1129
eV
Direct band gap
0.1488
eV
DOS at Fermi level
4.7827
Total magnetisation
4.0661
μB

Additional Information

Prototype ID

AB6C8_232_spg2

Decomposition

SeI3 FeSe2 Se

Computed at

2024-10-06 07:33:13.160813

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: agm072631679).

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 agm072631679
data_agm072631679
_cell_length_a     7.08012
_cell_length_b     10.29240
_cell_length_c     9.58081
_cell_angle_alpha  69.34036
_cell_angle_beta   83.16457
_cell_angle_gamma  75.34104
_cell_volume       631.66457
_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
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50068 0.68180 0.56102 1.00000
  Se2 Se 0.43238 0.54966 0.25921 1.00000
  Se3 Se 0.75785 0.32526 0.58084 1.00000
  Se4 Se 0.49932 0.31820 0.43898 1.00000
  Se5 Se 0.56762 0.45034 0.74079 1.00000
  Se6 Se 0.24215 0.67474 0.41916 1.00000
  I1 I 0.86147 0.78230 0.16000 1.00000
  I2 I 0.13853 0.21770 0.84000 1.00000
  I3 I 0.68177 0.16495 0.05523 1.00000
  I4 I 0.86236 0.71800 0.75398 1.00000
  I5 I 0.19067 0.98560 0.29969 1.00000
  I6 I 0.31823 0.83505 0.94477 1.00000
  I7 I 0.13764 0.28200 0.24602 1.00000
  I8 I 0.80933 0.01440 0.70031 1.00000
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