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Sr2CaS3

Alexandria ALEX

Alex-ID: agm005648962 · Space group: Immm (#71)

Basic Information

Formula
Sr2CaS3
Alex-ID
agm005648962
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
158.27
ų
Cell a
4.2021
Å
Cell b
5.9674
Å
Cell c
7.2906
Å
α angle
114.16
°
β angle
106.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2CaS3
Sr
2.00 · 33.3%
Ca
1.00 · 16.7%
S
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-2.4665
eV/atom
Corrected total energy
-32.5623
eV
Raw total energy
-30.5719
eV

Electronic Structure

Indirect band gap
2.4495
eV
Direct band gap
2.9327
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_873_spg71

Decomposition

CaS SrS

Computed at

2023-08-25 03:35:04.863132

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: agm005648962).

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 agm005648962
data_agm005648962
_cell_length_a     4.20214
_cell_length_b     5.96742
_cell_length_c     7.29062
_cell_angle_alpha  114.15792
_cell_angle_beta   106.74953
_cell_angle_gamma  90.00000
_cell_volume       158.26892
_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 0.66687 0.16687 0.33374 1.00000
  Sr2 Sr 0.33313 0.83313 0.66626 1.00000
  Ca1 Ca 0.00000 0.50000 0.00000 1.00000
  S1 S 0.34098 0.34098 0.68196 1.00000
  S2 S 0.00000 0.00000 0.00000 1.00000
  S3 S 0.65902 0.65902 0.31804 1.00000
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