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Sr2CaS9

Alexandria ALEX

Alex-ID: agm101263281 · Space group: P1 (#1)

Basic Information

Formula
Sr2CaS9
Alex-ID
agm101263281
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
319.34
ų
Cell a
4.3652
Å
Cell b
9.0908
Å
Cell c
8.7807
Å
α angle
109.07
°
β angle
90.78
°
γ angle
76.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2CaS9
Sr
2.00 · 16.7%
Ca
1.00 · 8.3%
S
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0712
eV/atom
Formation energy
-1.4543
eV/atom
Corrected total energy
-59.9797
eV
Raw total energy
-54.0085
eV

Electronic Structure

Indirect band gap
1.6879
eV
Direct band gap
1.7097
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_594_spg8

Decomposition

SrS20 CaS SrS

Computed at

2025-05-21 11:08:28

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: agm101263281).

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 agm101263281
data_agm101263281
_cell_length_a     4.36518
_cell_length_b     9.09076
_cell_length_c     8.78073
_cell_angle_alpha  109.06710
_cell_angle_beta   90.77866
_cell_angle_gamma  76.40571
_cell_volume       319.34250
_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 0.43770 0.29252 0.62228 1.00000
  Sr2 Sr 0.86631 0.73992 0.39107 1.00000
  Ca1 Ca 0.18446 0.77791 0.91018 1.00000
  S1 S 0.51261 0.36067 0.99690 1.00000
  S2 S 0.43856 0.60547 0.12513 1.00000
  S3 S 0.86811 0.45997 0.50817 1.00000
  S4 S 0.79435 0.55297 0.76375 1.00000
  S5 S 0.63790 0.90173 0.13167 1.00000
  S6 S 0.31546 0.85924 0.63837 1.00000
  S7 S 0.26850 0.26145 0.12033 1.00000
  S8 S 0.07019 0.04181 0.55072 1.00000
  S9 S 0.60586 0.14635 0.24142 1.00000
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