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Sr4Ca2S

Alexandria ALEX

Alex-ID: agm095969685 · Space group: Cm (#8)

Basic Information

Formula
Sr4Ca2S
Alex-ID
agm095969685
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
309.03
ų
Cell a
4.1392
Å
Cell b
7.2493
Å
Cell c
11.0997
Å
α angle
102.74
°
β angle
79.41
°
γ angle
106.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Ca2S
Sr
4.00 · 57.1%
Ca
2.00 · 28.6%
S
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0994
eV/atom
Formation energy
-0.6109
eV/atom
Corrected total energy
-19.1659
eV
Raw total energy
-18.5025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0452
eV
DOS at Fermi level
7.6391
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C4_414_spg12

Decomposition

Sr CaS Ca

Computed at

2025-04-11 14:00:35

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: agm095969685).

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 agm095969685
data_agm095969685
_cell_length_a     4.13917
_cell_length_b     7.24930
_cell_length_c     11.09971
_cell_angle_alpha  102.73680
_cell_angle_beta   79.40850
_cell_angle_gamma  106.38361
_cell_volume       309.02907
_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
  Sr1 Sr 0.35386 0.52443 0.81797 1.00000
  Sr2 Sr 0.36139 0.04991 0.32386 1.00000
  Sr3 Sr 0.68317 0.02039 0.65244 1.00000
  Sr4 Sr 0.69126 0.53914 0.15998 1.00000
  Ca1 Ca 0.02184 0.03256 0.98719 1.00000
  Ca2 Ca 0.02092 0.53320 0.49232 1.00000
  S1 S 0.36757 0.80038 0.06625 1.00000
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