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BaCr5S8

Alexandria ALEX

Alex-ID: agm006116009 · Space group: C2/m (#12)

Basic Information

Formula
BaCr5S8
Alex-ID
agm006116009
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.92
ų
Cell a
3.5731
Å
Cell b
8.5150
Å
Cell c
9.0179
Å
α angle
104.57
°
β angle
101.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCr5S8
Ba
1.00 · 7.1%
Cr
5.00 · 35.7%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0344
eV/atom
Formation energy
-1.2458
eV/atom
Corrected total energy
-100.5010
eV
Raw total energy
-95.1933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
4.9488
Total magnetisation
15.2271
μB

Additional Information

Prototype ID

AB5C8_116_spg12

Decomposition

Ba(Cr5S8)2 Cr BaS

Computed at

2023-08-11 07:59:48.264987

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: agm006116009).

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 agm006116009
data_agm006116009
_cell_length_a     3.57310
_cell_length_b     8.51495
_cell_length_c     9.01794
_cell_angle_alpha  104.57423
_cell_angle_beta   101.42650
_cell_angle_gamma  90.00000
_cell_volume       259.91749
_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
  Ba1 Ba 0.49993 0.50002 0.99987 1.00000
  Cr1 Cr 0.29684 0.66706 0.59368 1.00000
  Cr2 Cr 0.70317 0.33294 0.40635 1.00000
  Cr3 Cr 0.34248 0.02925 0.68495 1.00000
  Cr4 Cr 0.65752 0.97074 0.31505 1.00000
  Cr5 Cr 0.00001 0.00002 0.00002 1.00000
  S1 S 0.23568 0.15387 0.47135 1.00000
  S2 S 0.76433 0.84609 0.52866 1.00000
  S3 S 0.16779 0.48744 0.33558 1.00000
  S4 S 0.83224 0.51256 0.66448 1.00000
  S5 S 0.08429 0.81874 0.16857 1.00000
  S6 S 0.91571 0.18125 0.83142 1.00000
  S7 S 0.42604 0.84563 0.85208 1.00000
  S8 S 0.57397 0.15438 0.14795 1.00000
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