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Sr4Se

Alexandria ALEX

Alex-ID: agm005409876 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr4Se
Alex-ID
agm005409876
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
223.41
ų
Cell a
11.2552
Å
Cell b
11.2552
Å
Cell c
11.2552
Å
α angle
156.67
°
β angle
156.67
°
γ angle
33.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Se
Sr
4.00 · 80.0%
Se
1.00 · 20.0%

Energy & Stability

Energy above hull
0.6744
eV/atom
Formation energy
-0.1516
eV/atom
Corrected total energy
-11.0066
eV
Raw total energy
-11.0066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0297
eV
DOS at Fermi level
5.3911
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB4_261_spg139

Decomposition

SrSe Sr

Computed at

2023-03-17 21:09:16.298017

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: agm005409876).

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 agm005409876
data_agm005409876
_cell_length_a     11.25525
_cell_length_b     11.25525
_cell_length_c     11.25525
_cell_angle_alpha  156.67046
_cell_angle_beta   156.67046
_cell_angle_gamma  33.22925
_cell_volume       223.40967
_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 0.75000 0.25000 0.50000 1.00000
  Sr2 Sr 0.25000 0.75000 0.50000 1.00000
  Sr3 Sr 0.58273 0.58273 0.00000 1.00000
  Sr4 Sr 0.41727 0.41727 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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