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Pa3PSe2

Alexandria ALEX

Alex-ID: agm003418079 · Space group: C2/c (#15)

Basic Information

Formula
Pa3PSe2
Alex-ID
agm003418079
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
278.03
ų
Cell a
6.7119
Å
Cell b
7.0484
Å
Cell c
7.0484
Å
α angle
117.87
°
β angle
99.87
°
γ angle
99.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3PSe2
Pa
6.00 · 50.0%
P
2.00 · 16.7%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-1.2638
eV/atom
Corrected total energy
-96.9394
eV
Raw total energy
-96.9394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
20.0237
Total magnetisation
0.0027
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

Pa3PSe2

Computed at

2022-02-13 23:25:00.646640

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: agm003418079).

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 agm003418079
data_agm003418079
_cell_length_a     6.71188
_cell_length_b     7.04841
_cell_length_c     7.04841
_cell_angle_alpha  117.86520
_cell_angle_beta   99.87352
_cell_angle_gamma  99.87352
_cell_volume       278.03374
_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
  Pa1 Pa 0.00498 0.19126 0.34781 1.00000
  Pa2 Pa 0.50498 0.34781 0.19126 1.00000
  Pa3 Pa 0.00000 0.50000 0.00000 1.00000
  Pa4 Pa 0.99502 0.80874 0.65219 1.00000
  Pa5 Pa 0.50000 0.00000 0.50000 1.00000
  Pa6 Pa 0.49502 0.65219 0.80874 1.00000
  P1 P 0.25000 0.58865 0.41135 1.00000
  P2 P 0.75000 0.41135 0.58865 1.00000
  Se1 Se 0.25000 0.91845 0.08155 1.00000
  Se2 Se 0.25000 0.24304 0.75696 1.00000
  Se3 Se 0.75000 0.08155 0.91845 1.00000
  Se4 Se 0.75000 0.75696 0.24304 1.00000
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