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Cr2FeSeS3

Alexandria ALEX

Alex-ID: agm005487314 · Space group: Cm (#8)

Basic Information

Formula
Cr2FeSeS3
Alex-ID
agm005487314
Elements
4
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
108.45
ų
Cell a
6.3986
Å
Cell b
6.3986
Å
Cell c
5.8429
Å
α angle
64.17
°
β angle
64.17
°
γ angle
30.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2FeSeS3
Cr
2.00 · 28.6%
Fe
1.00 · 14.3%
Se
1.00 · 14.3%
S
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0449
eV/atom
Formation energy
-0.8404
eV/atom
Corrected total energy
-49.4653
eV
Raw total energy
-47.4749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
3.7195
Total magnetisation
2.0857
μB

Additional Information

Prototype ID

ABC2D3_82_spg8

Decomposition

FeS Cr2Se3 Cr2S3

Computed at

2023-03-18 02:28:50.657088

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: agm005487314).

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 agm005487314
data_agm005487314
_cell_length_a     6.39863
_cell_length_b     6.39863
_cell_length_c     5.84289
_cell_angle_alpha  64.16705
_cell_angle_beta   64.16705
_cell_angle_gamma  30.53941
_cell_volume       108.44914
_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 0.74199 0.74199 0.31473 1.00000
  Cr2 Cr 0.26633 0.26633 0.68101 1.00000
  Fe1 Fe 0.98984 0.98984 0.00044 1.00000
  Se1 Se 0.63564 0.63564 0.02441 1.00000
  S1 S 0.35923 0.35923 0.98136 1.00000
  S2 S 0.89318 0.89318 0.43634 1.00000
  S3 S 0.11379 0.11379 0.56172 1.00000
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