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Ca6S5Cl

Alexandria ALEX

Alex-ID: agm006124657 · Space group: C2/m (#12)

Basic Information

Formula
Ca6S5Cl
Alex-ID
agm006124657
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.29
ų
Cell a
6.9834
Å
Cell b
6.9877
Å
Cell c
6.9849
Å
α angle
59.99
°
β angle
80.41
°
γ angle
70.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6S5Cl
Ca
6.00 · 50.0%
S
5.00 · 41.7%
Cl
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-2.4052
eV/atom
Corrected total energy
-62.7657
eV
Raw total energy
-59.4484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

CaS Ca CaCl2

Computed at

2023-09-09 07:26:00.693690

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: agm006124657).

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 agm006124657
data_agm006124657
_cell_length_a     6.98335
_cell_length_b     6.98765
_cell_length_c     6.98490
_cell_angle_alpha  59.98698
_cell_angle_beta   80.41127
_cell_angle_gamma  70.54791
_cell_volume       278.29407
_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
  Ca1 Ca 0.74210 0.08610 0.34635 1.00000
  Ca2 Ca 0.25790 0.56755 0.34635 1.00000
  Ca3 Ca 0.25650 0.26034 1.00000 1.00000
  Ca4 Ca 0.74350 0.73966 0.00000 1.00000
  Ca5 Ca 0.74210 0.43245 0.65365 1.00000
  Ca6 Ca 0.25790 0.91390 0.65365 1.00000
  S1 S 0.50000 0.16238 0.67524 1.00000
  S2 S 0.00000 0.33273 0.33454 1.00000
  S3 S 0.50000 0.50000 0.00000 1.00000
  S4 S 1.00000 0.66727 0.66546 1.00000
  S5 S 0.50000 0.83762 0.32476 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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