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Pa2Se4F

Alexandria ALEX

Alex-ID: agm096714904 · Space group: Pm (#6)

Basic Information

Formula
Pa2Se4F
Alex-ID
agm096714904
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
216.10
ų
Cell a
7.1491
Å
Cell b
4.2613
Å
Cell c
7.5366
Å
α angle
90.00
°
β angle
109.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Se4F
Pa
2.00 · 28.6%
Se
4.00 · 57.1%
F
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0605
eV/atom
Formation energy
-1.7682
eV/atom
Corrected total energy
-46.7574
eV
Raw total energy
-46.7574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0403
eV
DOS at Fermi level
7.3880
Total magnetisation
1.0828
μB

Additional Information

Prototype ID

AB2C4_285_spg6

Decomposition

Pa2Se5 PaSe2 PaF4

Computed at

2025-04-12 03:28:58

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: agm096714904).

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 agm096714904
data_agm096714904
_cell_length_a     7.14911
_cell_length_b     4.26132
_cell_length_c     7.53658
_cell_angle_alpha  90.00000
_cell_angle_beta   109.74408
_cell_angle_gamma  90.00000
_cell_volume       216.10141
_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 0.09343 0.00000 0.00205 1.00000
  Pa2 Pa 0.95482 0.50000 0.46273 1.00000
  Se1 Se 0.23260 0.50000 0.82170 1.00000
  Se2 Se 0.18796 0.00000 0.41085 1.00000
  Se3 Se 0.78559 0.00000 0.60798 1.00000
  Se4 Se 0.84577 0.50000 0.06268 1.00000
  F1 F 0.39983 0.00000 0.13201 1.00000
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