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SrLa2Se3

Alexandria ALEX

Alex-ID: agm005646428 · Space group: Immm (#71)

Basic Information

Formula
SrLa2Se3
Alex-ID
agm005646428
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
174.25
ų
Cell a
4.3229
Å
Cell b
6.1390
Å
Cell c
7.5633
Å
α angle
113.94
°
β angle
106.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLa2Se3
Sr
1.00 · 16.7%
La
2.00 · 33.3%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
-1.9845
eV/atom
Corrected total energy
-33.9230
eV
Raw total energy
-33.9230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0313
eV
DOS at Fermi level
2.5985
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

LaSe SrSe

Computed at

2023-08-24 21:21:03.434936

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: agm005646428).

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 agm005646428
data_agm005646428
_cell_length_a     4.32292
_cell_length_b     6.13903
_cell_length_c     7.56329
_cell_angle_alpha  113.94402
_cell_angle_beta   106.60566
_cell_angle_gamma  90.00000
_cell_volume       174.24627
_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 0.00000 0.50000 0.00000 1.00000
  La1 La 0.66564 0.16564 0.33128 1.00000
  La2 La 0.33436 0.83436 0.66872 1.00000
  Se1 Se 0.33213 0.33213 0.66426 1.00000
  Se2 Se 0.00000 0.00000 0.00000 1.00000
  Se3 Se 0.66787 0.66787 0.33574 1.00000
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