Navigation

HEAS Data Platform · Materials Science Database

SrPSe

Alexandria ALEX

Alex-ID: agm002124672 · Space group: C2 (#5)

Basic Information

Formula
SrPSe
Alex-ID
agm002124672
Elements
3
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
345.79
ų
Cell a
7.9204
Å
Cell b
7.4136
Å
Cell c
6.0243
Å
α angle
90.00
°
β angle
102.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPSe
Sr
4.00 · 33.3%
P
4.00 · 33.3%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2768
eV/atom
Formation energy
-1.0998
eV/atom
Corrected total energy
-55.5576
eV
Raw total energy
-55.5576
eV

Electronic Structure

Indirect band gap
1.3592
eV
Direct band gap
1.7211
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6797_spg5

Decomposition

P SrSe

Computed at

2021-11-12 23:56:55.199153

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: agm002124672).

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 agm002124672
data_agm002124672
_cell_length_a     7.92038
_cell_length_b     7.41356
_cell_length_c     6.02432
_cell_angle_alpha  90.00000
_cell_angle_beta   102.16983
_cell_angle_gamma  90.00000
_cell_volume       345.78778
_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 0.26211 0.80738 0.18908 1.00000
  Sr2 Sr 0.73789 0.80738 0.81092 1.00000
  Sr3 Sr 0.26211 0.30738 0.68908 1.00000
  Sr4 Sr 0.73789 0.30738 0.31092 1.00000
  P1 P 0.91716 0.92717 0.33872 1.00000
  P2 P 0.08284 0.92717 0.66128 1.00000
  P3 P 0.91716 0.42717 0.83872 1.00000
  P4 P 0.08284 0.42717 0.16128 1.00000
  Se1 Se 0.32891 0.22402 0.20356 1.00000
  Se2 Se 0.67109 0.22402 0.79644 1.00000
  Se3 Se 0.32891 0.72402 0.70356 1.00000
  Se4 Se 0.67109 0.72402 0.29644 1.00000
Get direct link