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Pa4PSe3

Alexandria ALEX

Alex-ID: agm006014593 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Pa4PSe3
Alex-ID
agm006014593
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
186.59
ų
Cell a
3.8429
Å
Cell b
7.1237
Å
Cell c
7.1237
Å
α angle
106.91
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4PSe3
P
1.00 · 12.5%
Pa
4.00 · 50.0%
Se
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-1.2506
eV/atom
Corrected total energy
-63.8816
eV
Raw total energy
-63.8816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.7630
Total magnetisation
-0.0018
μB

Additional Information

Prototype ID

AB3C4_1343_spg65

Decomposition

Pa3PSe2 Pa6PSe5

Computed at

2023-10-03 13:56:46.640306

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: agm006014593).

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 agm006014593
data_agm006014593
_cell_length_a     3.84292
_cell_length_b     7.12367
_cell_length_c     7.12367
_cell_angle_alpha  106.90799
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.58524
_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 0.50000 0.00000 0.00000 1.00000
  Pa1 Pa 0.00000 0.23598 0.23598 1.00000
  Pa2 Pa 0.50000 0.75728 0.24272 1.00000
  Pa3 Pa 0.00000 0.76402 0.76402 1.00000
  Pa4 Pa 0.50000 0.24272 0.75728 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
  Se3 Se 0.00000 0.50000 0.00000 1.00000
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