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CaMgS2ClO6

Alexandria ALEX

Alex-ID: agm010909726 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CaMgS2ClO6
Alex-ID
agm010909726
Elements
5
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
382.21
ų
Cell a
6.8056
Å
Cell b
7.5799
Å
Cell c
8.8732
Å
α angle
89.40
°
β angle
105.42
°
γ angle
118.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMgS2ClO6
Ca
2.00 · 9.1%
Mg
2.00 · 9.1%
S
4.00 · 18.2%
Cl
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1707
eV/atom
Formation energy
-2.3719
eV/atom
Corrected total energy
-137.8915
eV
Raw total energy
-126.8102
eV

Electronic Structure

Indirect band gap
0.8458
eV
Direct band gap
0.8458
eV
DOS at Fermi level
-0.1036
Total magnetisation
1.9281
μB

Additional Information

Prototype ID

ABCD2E6_27_spg2

Decomposition

CaMg2(SO4)3 CaCl2 MgS18 S8O CaSO4

Computed at

2024-07-12 22:48:38.701802

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: agm010909726).

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 agm010909726
data_agm010909726
_cell_length_a     6.80557
_cell_length_b     7.57988
_cell_length_c     8.87323
_cell_angle_alpha  89.40295
_cell_angle_beta   105.41798
_cell_angle_gamma  118.97293
_cell_volume       382.21181
_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 0.77540 0.08457 0.42767 1.00000
  Ca2 Ca 0.22460 0.91543 0.57233 1.00000
  Mg1 Mg 0.16087 0.89504 0.98990 1.00000
  Mg2 Mg 0.83913 0.10496 0.01010 1.00000
  S1 S 0.89035 0.52146 0.20983 1.00000
  S2 S 0.10965 0.47854 0.79017 1.00000
  S3 S 0.69936 0.78650 0.68901 1.00000
  S4 S 0.30064 0.21350 0.31099 1.00000
  Cl1 Cl 0.45436 0.15411 0.87070 1.00000
  Cl2 Cl 0.54564 0.84589 0.12930 1.00000
  O1 O 0.11408 0.67916 0.79787 1.00000
  O2 O 0.99051 0.36795 0.62808 1.00000
  O3 O 0.44347 0.10736 0.37275 1.00000
  O4 O 0.88592 0.32084 0.20213 1.00000
  O5 O 0.13044 0.13894 0.41215 1.00000
  O6 O 0.14102 0.09368 0.14096 1.00000
  O7 O 0.98088 0.64213 0.08803 1.00000
  O8 O 0.00949 0.63205 0.37192 1.00000
  O9 O 0.01912 0.35787 0.91197 1.00000
  O10 O 0.55653 0.89264 0.62725 1.00000
  O11 O 0.85898 0.90632 0.85904 1.00000
  O12 O 0.86956 0.86106 0.58785 1.00000
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