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Sr2Se3

Alexandria ALEX

Alex-ID: agm005407159 · Space group: P-3m1 (#164)

Basic Information

Formula
Sr2Se3
Alex-ID
agm005407159
Elements
2
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
157.86
ų
Cell a
5.3760
Å
Cell b
5.3760
Å
Cell c
6.3072
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Se3
Sr
2.00 · 40.0%
Se
3.00 · 60.0%

Energy & Stability

Energy above hull
0.3598
eV/atom
Formation energy
-1.2921
eV/atom
Corrected total energy
-20.3114
eV
Raw total energy
-20.3114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
6.2643
Total magnetisation
1.4020
μB

Additional Information

Prototype ID

A2B3_133_spg164

Decomposition

SrSe Se

Computed at

2023-03-17 20:59:25.433591

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: agm005407159).

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 agm005407159
data_agm005407159
_cell_length_a     5.37599
_cell_length_b     5.37599
_cell_length_c     6.30717
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       157.86363
_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 0.66667 0.33333 0.22472 1.00000
  Sr2 Sr 0.33333 0.66667 0.77528 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.66667 0.33333 0.71864 1.00000
  Se3 Se 0.33333 0.66667 0.28136 1.00000
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