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Pa3P2Se

Alexandria ALEX

Alex-ID: agm005646350 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Pa3P2Se
Alex-ID
agm005646350
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
273.80
ų
Cell a
3.8784
Å
Cell b
3.8784
Å
Cell c
21.0191
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3P2Se
Pa
6.00 · 50.0%
P
4.00 · 33.3%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-1.2712
eV/atom
Corrected total energy
-100.8672
eV
Raw total energy
-100.8672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
15.8227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_131_spg194

Decomposition

Pa3P2Se

Computed at

2023-08-24 07:35:58.750560

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: agm005646350).

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 agm005646350
data_agm005646350
_cell_length_a     3.87836
_cell_length_b     3.87836
_cell_length_c     21.01906
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       273.80407
_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 0.33333 0.66667 0.15668 1.00000
  Pa3 Pa 0.33333 0.66667 0.34332 1.00000
  Pa4 Pa 0.00000 0.00000 0.50000 1.00000
  Pa5 Pa 0.66667 0.33333 0.65668 1.00000
  Pa6 Pa 0.66667 0.33333 0.84332 1.00000
  P1 P 0.33333 0.66667 0.92045 1.00000
  P2 P 0.66667 0.33333 0.07955 1.00000
  P3 P 0.66667 0.33333 0.42045 1.00000
  P4 P 0.33333 0.66667 0.57955 1.00000
  Se1 Se 0.00000 0.00000 0.25000 1.00000
  Se2 Se 0.00000 0.00000 0.75000 1.00000
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