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CrSCl

Alexandria ALEX

Alex-ID: agm002129443 · Space group: C2/m (#12)

Basic Information

Formula
CrSCl
Alex-ID
agm002129443
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.75
ų
Cell a
3.2785
Å
Cell b
5.6314
Å
Cell c
6.7274
Å
α angle
95.30
°
β angle
104.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrSCl
Cr
2.00 · 33.3%
S
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1373
eV/atom
Formation energy
-1.1809
eV/atom
Corrected total energy
-37.0947
eV
Raw total energy
-35.7677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0332
eV
DOS at Fermi level
1.6424
Total magnetisation
1.9990
μB

Additional Information

Prototype ID

ABC_492_spg12

Decomposition

CrSCl

Computed at

2021-11-16 17:54:06

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: agm002129443).

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 agm002129443
data_agm002129443
_cell_length_a     3.27852
_cell_length_b     5.63136
_cell_length_c     6.72738
_cell_angle_alpha  95.29790
_cell_angle_beta   104.40418
_cell_angle_gamma  89.99822
_cell_volume       119.75245
_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 0.74500 0.30707 0.49007 1.00000
  Cr2 Cr 0.25500 0.69293 0.50993 1.00000
  S1 S 0.13130 0.38926 0.26749 1.00000
  S2 S 0.86870 0.61074 0.73251 1.00000
  Cl1 Cl 0.34944 0.10429 0.69479 1.00000
  Cl2 Cl 0.65056 0.89571 0.30521 1.00000
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