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SrPSe

Alexandria ALEX

Alex-ID: agm002124684 · Space group: Cm (#8)

Basic Information

Formula
SrPSe
Alex-ID
agm002124684
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
349.01
ų
Cell a
10.2627
Å
Cell b
4.5849
Å
Cell c
7.7411
Å
α angle
90.00
°
β angle
106.63
°
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
0.3082
eV/atom
Formation energy
-1.0684
eV/atom
Corrected total energy
-55.1804
eV
Raw total energy
-55.1804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2330
eV
DOS at Fermi level
2.5479
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4784_spg160

Decomposition

P SrSe

Computed at

2021-11-13 00:04:20.048745

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: agm002124684).

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 agm002124684
data_agm002124684
_cell_length_a     10.26266
_cell_length_b     4.58493
_cell_length_c     7.74106
_cell_angle_alpha  90.00000
_cell_angle_beta   106.62759
_cell_angle_gamma  90.00000
_cell_volume       349.01392
_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 0.35990 0.00000 0.69494 1.00000
  Sr2 Sr 0.35990 0.50000 0.19494 1.00000
  Sr3 Sr 0.72661 0.00000 0.49896 1.00000
  Sr4 Sr 0.72661 0.50000 0.99896 1.00000
  P1 P 0.91260 0.00000 0.89519 1.00000
  P2 P 0.91260 0.50000 0.39519 1.00000
  P3 P 0.96710 0.00000 0.17402 1.00000
  P4 P 0.96710 0.50000 0.67402 1.00000
  Se1 Se 0.19875 0.00000 0.29829 1.00000
  Se2 Se 0.19875 0.50000 0.79829 1.00000
  Se3 Se 0.54546 0.00000 0.09864 1.00000
  Se4 Se 0.54546 0.50000 0.59864 1.00000
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