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Pa3P2Se

Alexandria ALEX

Alex-ID: agm034652149 · Space group: I4/mmm (#139)

Basic Information

Formula
Pa3P2Se
Alex-ID
agm034652149
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
135.99
ų
Cell a
8.9502
Å
Cell b
8.9502
Å
Cell c
8.9502
Å
α angle
154.16
°
β angle
154.16
°
γ angle
36.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3P2Se
Pa
3.00 · 50.0%
P
2.00 · 33.3%
Se
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-1.2905
eV/atom
Corrected total energy
-50.5496
eV
Raw total energy
-50.5496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.5392
Total magnetisation
0.0030
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

Pa3P2Se

Computed at

2025-04-13 17:15:35

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: agm034652149).

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 agm034652149
data_agm034652149
_cell_length_a     8.95023
_cell_length_b     8.95023
_cell_length_c     8.95023
_cell_angle_alpha  154.16299
_cell_angle_beta   154.16299
_cell_angle_gamma  36.86274
_cell_volume       135.98776
_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 0.00000 0.00000 0.00000 1.00000
  Pa2 Pa 0.32898 0.32898 0.00000 1.00000
  Pa3 Pa 0.67102 0.67102 0.00000 1.00000
  P1 P 0.16531 0.16531 0.00000 1.00000
  P2 P 0.83469 0.83469 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
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