Navigation

HEAS Data Platform · Materials Science Database

SrSe2

Alexandria ALEX

Alex-ID: agm005482755 · Space group: C2/m (#12)

Basic Information

Formula
SrSe2
Alex-ID
agm005482755
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.14
ų
Cell a
5.7160
Å
Cell b
5.7160
Å
Cell c
8.5804
Å
α angle
66.66
°
β angle
66.66
°
γ angle
47.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSe2
Sr
2.00 · 33.3%
Se
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1401
eV/atom
Formation energy
-1.2365
eV/atom
Corrected total energy
-24.7605
eV
Raw total energy
-24.7605
eV

Electronic Structure

Indirect band gap
0.8385
eV
Direct band gap
0.8892
eV
DOS at Fermi level
-0.0175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_67_spg12

Decomposition

SrSe Se

Computed at

2023-03-21 21:21:25.570182

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: agm005482755).

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 agm005482755
data_agm005482755
_cell_length_a     5.71605
_cell_length_b     5.71605
_cell_length_c     8.58041
_cell_angle_alpha  66.65839
_cell_angle_beta   66.65839
_cell_angle_gamma  47.08048
_cell_volume       185.13981
_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 0.80271 0.80271 0.21838 1.00000
  Sr2 Sr 0.19729 0.19729 0.78162 1.00000
  Se1 Se 0.46847 0.46847 0.87989 1.00000
  Se2 Se 0.12499 0.12499 0.46142 1.00000
  Se3 Se 0.87501 0.87501 0.53858 1.00000
  Se4 Se 0.53153 0.53153 0.12011 1.00000
Get direct link