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Pa4PSe4

Alexandria ALEX

Alex-ID: agm006033641 · Space group: C2/m (#12)

Basic Information

Formula
Pa4PSe4
Alex-ID
agm006033641
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
227.40
ų
Cell a
3.9814
Å
Cell b
6.9869
Å
Cell c
8.9181
Å
α angle
75.84
°
β angle
77.10
°
γ angle
73.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4PSe4
Pa
4.00 · 44.4%
P
1.00 · 11.1%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3116
eV/atom
Corrected total energy
-69.3515
eV
Raw total energy
-69.3515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
14.2647
Total magnetisation
0.4305
μB

Additional Information

Prototype ID

AB4C4_31_spg12

Decomposition

Pa4PSe4

Computed at

2023-08-11 00:17:41.094682

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: agm006033641).

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 agm006033641
data_agm006033641
_cell_length_a     3.98142
_cell_length_b     6.98686
_cell_length_c     8.91813
_cell_angle_alpha  75.83696
_cell_angle_beta   77.10176
_cell_angle_gamma  73.44582
_cell_volume       227.40324
_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 0.30366 0.10192 0.29076 1.00000
  Pa2 Pa 0.69634 0.89808 0.70924 1.00000
  Pa3 Pa 0.90299 0.28589 0.90813 1.00000
  Pa4 Pa 0.09701 0.71411 0.09187 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.68408 0.41461 0.21723 1.00000
  Se2 Se 0.90165 0.79332 0.40337 1.00000
  Se3 Se 0.31592 0.58539 0.78277 1.00000
  Se4 Se 0.09835 0.20668 0.59663 1.00000
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