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Cr(S2I)4

Alexandria ALEX

Alex-ID: agm097601276 · Space group: P1 (#1)

Basic Information

Formula
Cr(S2I)4
Alex-ID
agm097601276
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
515.25
ų
Cell a
6.8658
Å
Cell b
8.8184
Å
Cell c
10.5359
Å
α angle
55.66
°
β angle
99.58
°
γ angle
89.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(S2I)4
Cr
1.00 · 7.7%
S
8.00 · 61.5%
I
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1450
eV/atom
Formation energy
-0.3708
eV/atom
Corrected total energy
-53.6640
eV
Raw total energy
-48.3563
eV

Electronic Structure

Indirect band gap
0.2312
eV
Direct band gap
0.2312
eV
DOS at Fermi level
1.9716
Total magnetisation
-0.0731
μB

Additional Information

Prototype ID

AB4C8_1435_spg1

Decomposition

S5I3 CrS2 I

Computed at

2025-06-22 17:32:13

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: agm097601276).

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 agm097601276
data_agm097601276
_cell_length_a     6.86580
_cell_length_b     8.81835
_cell_length_c     10.53591
_cell_angle_alpha  55.66061
_cell_angle_beta   99.57903
_cell_angle_gamma  89.51178
_cell_volume       515.25093
_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
  Cr1 Cr 0.59399 0.98606 0.98725 1.00000
  S1 S 0.57642 0.16716 0.08079 1.00000
  S2 S 0.60745 0.68195 0.08071 1.00000
  S3 S 0.51966 0.81422 0.73489 1.00000
  S4 S 0.45012 0.28717 0.54359 1.00000
  S5 S 0.65054 0.73635 0.24247 1.00000
  S6 S 0.17674 0.38398 0.41824 1.00000
  S7 S 0.49119 0.29351 0.85102 1.00000
  S8 S 0.42752 0.00640 0.75775 1.00000
  I1 I 0.94596 0.02558 0.91142 1.00000
  I2 I 0.10632 0.29461 0.23052 1.00000
  I3 I 0.96045 0.47332 0.68566 1.00000
  I4 I 0.99365 0.84970 0.47568 1.00000
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