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PSe2

Alexandria ALEX

Alex-ID: agm005473218 · Space group: Imma (#74)

Basic Information

Formula
PSe2
Alex-ID
agm005473218
Elements
2
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
148.03
ų
Cell a
13.2029
Å
Cell b
13.2029
Å
Cell c
13.2029
Å
α angle
165.35
°
β angle
165.26
°
γ angle
20.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PSe2
P
2.00 · 33.3%
Se
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3938
eV/atom
Formation energy
0.3424
eV/atom
Corrected total energy
-22.7276
eV
Raw total energy
-22.7276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
2.3001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

PSe Se

Computed at

2023-03-21 18:44:43.682920

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: agm005473218).

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 agm005473218
data_agm005473218
_cell_length_a     13.20291
_cell_length_b     13.20291
_cell_length_c     13.20291
_cell_angle_alpha  165.35026
_cell_angle_beta   165.26446
_cell_angle_gamma  20.83636
_cell_volume       148.03318
_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
  P1 P 0.88576 0.63576 0.25000 1.00000
  P2 P 0.11424 0.36424 0.75000 1.00000
  Se1 Se 0.28322 0.03322 0.25000 1.00000
  Se2 Se 0.71678 0.96678 0.75000 1.00000
  Se3 Se 0.41985 0.16985 0.25000 1.00000
  Se4 Se 0.58015 0.83015 0.75000 1.00000
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