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Pa5Se5F2

Alexandria ALEX

Alex-ID: agm003373546 · Space group: C2/m (#12)

Basic Information

Formula
Pa5Se5F2
Alex-ID
agm003373546
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.66
ų
Cell a
3.9228
Å
Cell b
7.0954
Å
Cell c
10.9097
Å
α angle
112.98
°
β angle
90.00
°
γ angle
106.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa5Se5F2
Pa
5.00 · 41.7%
Se
5.00 · 41.7%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2654
eV/atom
Formation energy
-1.5940
eV/atom
Corrected total energy
-86.9158
eV
Raw total energy
-86.9158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
20.9450
Total magnetisation
3.8354
μB

Additional Information

Prototype ID

A2B5C5_55_spg12

Decomposition

Pa5Se6 PaSe PaF4

Computed at

2022-02-08 17:28:30.230192

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: agm003373546).

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 agm003373546
data_agm003373546
_cell_length_a     3.92280
_cell_length_b     7.09543
_cell_length_c     10.90967
_cell_angle_alpha  112.98155
_cell_angle_beta   90.00000
_cell_angle_gamma  106.04732
_cell_volume       266.65815
_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 0.09750 0.19500 0.39311 1.00000
  Pa2 Pa 0.68066 0.36133 0.77055 1.00000
  Pa3 Pa 0.31934 0.63867 0.22945 1.00000
  Pa4 Pa 0.90250 0.80500 0.60689 1.00000
  Pa5 Pa 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.00000 0.50000 1.00000
  Se2 Se 0.66428 0.32856 0.03803 1.00000
  Se3 Se 0.72951 0.45902 0.34689 1.00000
  Se4 Se 0.27049 0.54098 0.65311 1.00000
  Se5 Se 0.33572 0.67144 0.96197 1.00000
  F1 F 0.07326 0.14653 0.79564 1.00000
  F2 F 0.92674 0.85347 0.20436 1.00000
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