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Sr3(LaS2)4

Alexandria ALEX

Alex-ID: agm003384530 · Space group: C2/m (#12)

Basic Information

Formula
Sr3(LaS2)4
Alex-ID
agm003384530
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
422.03
ų
Cell a
8.4078
Å
Cell b
8.4081
Å
Cell c
8.4081
Å
α angle
90.13
°
β angle
119.82
°
γ angle
119.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(LaS2)4
Sr
3.00 · 20.0%
La
4.00 · 26.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
-2.4686
eV/atom
Corrected total energy
-94.8276
eV
Raw total energy
-89.5199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0675
eV
DOS at Fermi level
4.7053
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

Sr(LaS2)2 LaS SrS

Computed at

2022-03-13 12:39:51.698349

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: agm003384530).

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 agm003384530
data_agm003384530
_cell_length_a     8.40785
_cell_length_b     8.40810
_cell_length_c     8.40810
_cell_angle_alpha  90.13402
_cell_angle_beta   119.82499
_cell_angle_gamma  119.82499
_cell_volume       422.03383
_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 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.50000 0.00000 0.50000 1.00000
  Sr3 Sr 0.50000 0.50000 0.50000 1.00000
  La1 La 0.50000 0.00000 0.00000 1.00000
  La2 La 0.00000 0.50000 0.00000 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  La4 La 0.00000 0.00000 0.50000 1.00000
  S1 S 0.48101 0.23498 0.23498 1.00000
  S2 S 0.00000 0.75679 0.24321 1.00000
  S3 S 0.99415 0.24174 0.24174 1.00000
  S4 S 0.50000 0.75194 0.24806 1.00000
  S5 S 0.50000 0.24806 0.75194 1.00000
  S6 S 0.00585 0.75826 0.75826 1.00000
  S7 S 0.00000 0.24321 0.75679 1.00000
  S8 S 0.51899 0.76502 0.76502 1.00000
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