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Cr4(SeS)3

Alexandria ALEX

Alex-ID: agm005508312 · Space group: R3 (#146)

Basic Information

Formula
Cr4(SeS)3
Alex-ID
agm005508312
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
182.26
ų
Cell a
6.5930
Å
Cell b
6.5930
Å
Cell c
6.5930
Å
α angle
55.66
°
β angle
55.66
°
γ angle
55.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr4(SeS)3
Cr
4.00 · 40.0%
Se
3.00 · 30.0%
S
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
-0.7794
eV/atom
Corrected total energy
-69.1412
eV
Raw total energy
-67.1508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0965
eV
DOS at Fermi level
1.3001
Total magnetisation
10.0920
μB

Additional Information

Prototype ID

A3B3C4_11_spg146

Decomposition

Cr2S3 Cr2Se3

Computed at

2023-03-20 13:12:38.930320

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: agm005508312).

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 agm005508312
data_agm005508312
_cell_length_a     6.59299
_cell_length_b     6.59299
_cell_length_c     6.59299
_cell_angle_alpha  55.66450
_cell_angle_beta   55.66450
_cell_angle_gamma  55.66450
_cell_volume       182.25914
_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 0.00594 0.00594 0.00594 1.00000
  Cr2 Cr 0.49059 0.49059 0.49059 1.00000
  Cr3 Cr 0.67674 0.67674 0.67674 1.00000
  Cr4 Cr 0.33508 0.33508 0.33508 1.00000
  Se1 Se 0.58971 0.91008 0.25270 1.00000
  Se2 Se 0.91008 0.25270 0.58971 1.00000
  Se3 Se 0.25270 0.58971 0.91008 1.00000
  S1 S 0.40752 0.09605 0.73560 1.00000
  S2 S 0.09605 0.73560 0.40752 1.00000
  S3 S 0.73560 0.40752 0.09605 1.00000
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