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CrSbS2

Alexandria ALEX

Alex-ID: agm003137331 · Space group: Pnma (#62)

Basic Information

Formula
CrSbS2
Alex-ID
agm003137331
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
312.27
ų
Cell a
6.2452
Å
Cell b
3.2735
Å
Cell c
15.2745
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrSbS2
Sb
4.00 · 25.0%
S
8.00 · 50.0%
Cr
4.00 · 25.0%

Energy & Stability

Energy above hull
0.2492
eV/atom
Formation energy
-0.5903
eV/atom
Corrected total energy
-97.4473
eV
Raw total energy
-92.1396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
9.0358
Total magnetisation
4.9291
μB

Additional Information

Prototype ID

ABC2_1437_spg62

Decomposition

Sb CrS2

Computed at

2015-10-18 08:21:43

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: agm003137331).

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 agm003137331
data_agm003137331
_cell_length_a     6.24520
_cell_length_b     3.27349
_cell_length_c     15.27447
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       312.26514
_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
  Sb1 Sb 0.98017 0.25000 0.66121 1.00000
  Sb2 Sb 0.51983 0.75000 0.16121 1.00000
  Sb3 Sb 0.01983 0.75000 0.33879 1.00000
  Sb4 Sb 0.48017 0.25000 0.83879 1.00000
  S1 S 0.75396 0.25000 0.49567 1.00000
  S2 S 0.74604 0.75000 0.99567 1.00000
  S3 S 0.24604 0.75000 0.50433 1.00000
  S4 S 0.25396 0.25000 0.00433 1.00000
  S5 S 0.44438 0.25000 0.66861 1.00000
  S6 S 0.05562 0.75000 0.16861 1.00000
  S7 S 0.55562 0.75000 0.33139 1.00000
  S8 S 0.94438 0.25000 0.83139 1.00000
  Cr1 Cr 0.43691 0.25000 0.43125 1.00000
  Cr2 Cr 0.06309 0.75000 0.93125 1.00000
  Cr3 Cr 0.56309 0.75000 0.56875 1.00000
  Cr4 Cr 0.93691 0.25000 0.06875 1.00000
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