Navigation

HEAS Data Platform · Materials Science Database

SrSe5

Alexandria ALEX

Alex-ID: agm005546473 · Space group: P-1 (#2)

Basic Information

Formula
SrSe5
Alex-ID
agm005546473
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
376.83
ų
Cell a
7.0933
Å
Cell b
6.1912
Å
Cell c
9.9735
Å
α angle
76.52
°
β angle
62.22
°
γ angle
83.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSe5
Sr
2.00 · 16.7%
Se
10.00 · 83.3%

Energy & Stability

Energy above hull
0.1336
eV/atom
Formation energy
-0.5547
eV/atom
Corrected total energy
-44.9412
eV
Raw total energy
-44.9412
eV

Electronic Structure

Indirect band gap
0.4807
eV
Direct band gap
0.5456
eV
DOS at Fermi level
-0.1319
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_738_spg2

Decomposition

SrSe Se

Computed at

2023-05-29 07:22:33.589863

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: agm005546473).

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 agm005546473
data_agm005546473
_cell_length_a     7.09325
_cell_length_b     6.19120
_cell_length_c     9.97355
_cell_angle_alpha  76.51772
_cell_angle_beta   62.21821
_cell_angle_gamma  83.68939
_cell_volume       376.82862
_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 0.99467 0.66729 0.19964 1.00000
  Sr2 Sr 0.00533 0.33271 0.80036 1.00000
  Se1 Se 0.82127 0.19166 0.19964 1.00000
  Se2 Se 0.17873 0.80834 0.80036 1.00000
  Se3 Se 0.45342 0.07259 0.37778 1.00000
  Se4 Se 0.65751 0.95744 0.89268 1.00000
  Se5 Se 0.54658 0.92741 0.62222 1.00000
  Se6 Se 0.34249 0.04256 0.10732 1.00000
  Se7 Se 0.23705 0.39258 0.43800 1.00000
  Se8 Se 0.71935 0.61111 0.03827 1.00000
  Se9 Se 0.76295 0.60742 0.56200 1.00000
  Se10 Se 0.28065 0.38889 0.96173 1.00000
Get direct link