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Pa3PSe5

Alexandria ALEX

Alex-ID: agm003563775 · Space group: C2/m (#12)

Basic Information

Formula
Pa3PSe5
Alex-ID
agm003563775
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
534.67
ų
Cell a
7.6498
Å
Cell b
7.6498
Å
Cell c
9.9444
Å
α angle
75.56
°
β angle
75.56
°
γ angle
75.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3PSe5
Pa
6.00 · 33.3%
P
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2038
eV/atom
Formation energy
-1.1281
eV/atom
Corrected total energy
-123.0242
eV
Raw total energy
-123.0242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
19.1807
Total magnetisation
4.1236
μB

Additional Information

Prototype ID

AB3C5_202_spg12

Decomposition

PaPSe PaSe2

Computed at

2022-03-25 04:34:33.577020

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: agm003563775).

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 agm003563775
data_agm003563775
_cell_length_a     7.64980
_cell_length_b     7.64980
_cell_length_c     9.94440
_cell_angle_alpha  75.56393
_cell_angle_beta   75.56393
_cell_angle_gamma  75.50303
_cell_volume       534.67393
_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 0.66447 0.66447 0.83740 1.00000
  Pa2 Pa 0.70112 0.70112 0.40504 1.00000
  Pa3 Pa 0.00000 0.00000 0.00000 1.00000
  Pa4 Pa 0.00000 0.00000 0.50000 1.00000
  Pa5 Pa 0.33553 0.33553 0.16260 1.00000
  Pa6 Pa 0.29888 0.29888 0.59496 1.00000
  P1 P 0.06688 0.06688 0.72354 1.00000
  P2 P 0.93312 0.93312 0.27646 1.00000
  Se1 Se 0.00804 0.37890 0.37623 1.00000
  Se2 Se 0.30359 0.69641 0.00000 1.00000
  Se3 Se 0.75563 0.75563 0.07014 1.00000
  Se4 Se 0.48227 0.48227 0.33515 1.00000
  Se5 Se 0.51773 0.51773 0.66485 1.00000
  Se6 Se 0.24437 0.24437 0.92986 1.00000
  Se7 Se 0.37890 0.00804 0.37623 1.00000
  Se8 Se 0.69641 0.30359 0.00000 1.00000
  Se9 Se 0.99196 0.62110 0.62377 1.00000
  Se10 Se 0.62110 0.99196 0.62377 1.00000
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