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SbPSe

Alexandria ALEX

Alex-ID: agm002124653 · Space group: P1 (#1)

Basic Information

Formula
SbPSe
Alex-ID
agm002124653
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
170.78
ų
Cell a
5.3581
Å
Cell b
5.9462
Å
Cell c
6.4999
Å
α angle
64.08
°
β angle
66.49
°
γ angle
80.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbPSe
Sb
2.00 · 33.3%
P
2.00 · 33.3%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1933
eV/atom
Formation energy
0.0444
eV/atom
Corrected total energy
-25.7792
eV
Raw total energy
-25.7792
eV

Electronic Structure

Indirect band gap
0.2542
eV
Direct band gap
0.3823
eV
DOS at Fermi level
0.3342
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6796_spg1

Decomposition

Sb P Sb2Se3

Computed at

2021-11-12 23:54:39.569319

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: agm002124653).

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 agm002124653
data_agm002124653
_cell_length_a     5.35807
_cell_length_b     5.94625
_cell_length_c     6.49993
_cell_angle_alpha  64.07950
_cell_angle_beta   66.48980
_cell_angle_gamma  80.65217
_cell_volume       170.77813
_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
  Sb1 Sb 0.67836 0.74363 0.13148 1.00000
  Sb2 Sb 0.20120 0.44284 0.58004 1.00000
  P1 P 0.27543 0.47532 0.94638 1.00000
  P2 P 0.48829 0.83532 0.78834 1.00000
  Se1 Se 0.90896 0.86135 0.48479 1.00000
  Se2 Se 0.63701 0.23379 0.03735 1.00000
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