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Cr(S3I)2

Alexandria ALEX

Alex-ID: agm002380906 · Space group: P-1 (#2)

Basic Information

Formula
Cr(S3I)2
Alex-ID
agm002380906
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
251.78
ų
Cell a
4.3566
Å
Cell b
7.9291
Å
Cell c
8.2205
Å
α angle
62.59
°
β angle
89.26
°
γ angle
87.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(S3I)2
I
2.00 · 22.2%
Cr
1.00 · 11.1%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1309
eV/atom
Formation energy
-0.4893
eV/atom
Corrected total energy
-41.8921
eV
Raw total energy
-37.9113
eV

Electronic Structure

Indirect band gap
0.2519
eV
Direct band gap
0.4017
eV
DOS at Fermi level
0.3776
Total magnetisation
-4.0036
μB

Additional Information

Prototype ID

AB2C6_123_spg2

Decomposition

S5I3 S8I CrS2

Computed at

2019-07-14 17:52:46

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: agm002380906).

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 agm002380906
data_agm002380906
_cell_length_a     4.35665
_cell_length_b     7.92908
_cell_length_c     8.22053
_cell_angle_alpha  62.58818
_cell_angle_beta   89.26129
_cell_angle_gamma  87.25348
_cell_volume       251.78425
_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
  I1 I 0.44424 0.84850 0.86284 1.00000
  I2 I 0.55576 0.15150 0.13716 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  S1 S 0.08665 0.51114 0.72663 1.00000
  S2 S 0.91335 0.48886 0.27337 1.00000
  S3 S 0.13023 0.71796 0.28604 1.00000
  S4 S 0.10708 0.25995 0.49706 1.00000
  S5 S 0.89292 0.74005 0.50294 1.00000
  S6 S 0.86977 0.28204 0.71396 1.00000
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