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SrLa2(SiSe4)2

Alexandria ALEX

Alex-ID: agm019976455 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
SrLa2(SiSe4)2
Alex-ID
agm019976455
Elements
4
Sites
26
Space group
Cc (#9)
Crystal system
monoclinic
Volume
748.66
ų
Cell a
9.5278
Å
Cell b
9.5278
Å
Cell c
10.8308
Å
α angle
65.19
°
β angle
114.81
°
γ angle
119.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLa2(SiSe4)2
Sr
2.00 · 7.7%
La
4.00 · 15.4%
Si
4.00 · 15.4%
Se
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3422
eV/atom
Corrected total energy
-135.5286
eV
Raw total energy
-135.5286
eV

Electronic Structure

Indirect band gap
2.1119
eV
Direct band gap
2.2004
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D8_72_spg9

Decomposition

SrLa2(SiSe4)2

Computed at

2024-12-20 13:25:50

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: agm019976455).

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 agm019976455
data_agm019976455
_cell_length_a     9.52782
_cell_length_b     9.52782
_cell_length_c     10.83076
_cell_angle_alpha  65.18747
_cell_angle_beta   114.81253
_cell_angle_gamma  119.38996
_cell_volume       748.66061
_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 0.08717 0.75450 0.74108 1.00000
  Sr2 Sr 0.24550 0.91283 0.24108 1.00000
  La1 La 0.74714 0.05698 0.75056 1.00000
  La2 La 0.44340 0.44336 0.75628 1.00000
  La3 La 0.94302 0.25286 0.25056 1.00000
  La4 La 0.55664 0.55660 0.25628 1.00000
  Si1 Si 0.66891 0.84876 0.47801 1.00000
  Si2 Si 0.15124 0.33109 0.97801 1.00000
  Si3 Si 0.35137 0.17219 0.52224 1.00000
  Si4 Si 0.82781 0.64863 0.02224 1.00000
  Se1 Se 0.72326 0.61242 0.56310 1.00000
  Se2 Se 0.89429 0.07446 0.54685 1.00000
  Se3 Se 0.45909 0.79238 0.56594 1.00000
  Se4 Se 0.92554 0.10571 0.04685 1.00000
  Se5 Se 0.38758 0.27674 0.06310 1.00000
  Se6 Se 0.20762 0.54091 0.06594 1.00000
  Se7 Se 0.28841 0.40605 0.44518 1.00000
  Se8 Se 0.11809 0.97457 0.42587 1.00000
  Se9 Se 0.57694 0.23382 0.45397 1.00000
  Se10 Se 0.02543 0.88191 0.92587 1.00000
  Se11 Se 0.59395 0.71159 0.94518 1.00000
  Se12 Se 0.76618 0.42306 0.95397 1.00000
  Se13 Se 0.43047 0.09281 0.76554 1.00000
  Se14 Se 0.90719 0.56953 0.26554 1.00000
  Se15 Se 0.59162 0.91737 0.23501 1.00000
  Se16 Se 0.08263 0.40838 0.73501 1.00000
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