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CrS15

Alexandria ALEX

Alex-ID: agm058545792 · Space group: P1 (#1)

Basic Information

Formula
CrS15
Alex-ID
agm058545792
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
521.21
ų
Cell a
7.2948
Å
Cell b
8.5256
Å
Cell c
8.7839
Å
α angle
95.24
°
β angle
89.17
°
γ angle
73.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrS15
Cr
1.00 · 6.3%
S
15.00 · 93.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5762
eV/atom
Corrected total energy
-80.7547
eV
Raw total energy
-70.8028
eV

Electronic Structure

Indirect band gap
0.2878
eV
Direct band gap
0.3605
eV
DOS at Fermi level
1.8564
Total magnetisation
4.0238
μB

Additional Information

Prototype ID

AB15_15_spg1

Decomposition

CrS15

Computed at

2024-09-13 13:07:29.632145

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: agm058545792).

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 agm058545792
data_agm058545792
_cell_length_a     7.29483
_cell_length_b     8.52562
_cell_length_c     8.78388
_cell_angle_alpha  95.23578
_cell_angle_beta   89.17444
_cell_angle_gamma  73.52429
_cell_volume       521.21435
_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 0.41487 0.09274 0.99200 1.00000
  S1 S 0.42011 0.82728 0.90232 1.00000
  S2 S 0.41861 0.17364 0.73120 1.00000
  S3 S 0.58705 0.37357 0.33296 1.00000
  S4 S 0.09095 0.20934 0.94547 1.00000
  S5 S 0.75221 0.68664 0.15532 1.00000
  S6 S 0.83495 0.98720 0.51915 1.00000
  S7 S 0.37697 0.06437 0.24807 1.00000
  S8 S 0.77388 0.00535 0.96149 1.00000
  S9 S 0.91371 0.14511 0.09479 1.00000
  S10 S 0.61907 0.92387 0.58264 1.00000
  S11 S 0.88834 0.74265 0.98208 1.00000
  S12 S 0.48219 0.47625 0.54796 1.00000
  S13 S 0.47542 0.67387 0.06701 1.00000
  S14 S 0.35370 0.30394 0.22792 1.00000
  S15 S 0.59796 0.31419 0.70960 1.00000
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