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Pr(PaSe2)4

Alexandria ALEX

Alex-ID: agm097789652 · Space group: P-3m1 (#164)

Basic Information

Formula
Pr(PaSe2)4
Alex-ID
agm097789652
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
414.36
ų
Cell a
8.1306
Å
Cell b
8.1306
Å
Cell c
7.2371
Å
α angle
90.01
°
β angle
89.99
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(PaSe2)4
Pr
1.00 · 7.7%
Pa
4.00 · 30.8%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1206
eV/atom
Formation energy
-1.3434
eV/atom
Corrected total energy
-88.1676
eV
Raw total energy
-88.1675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
18.4836
Total magnetisation
5.6313
μB

Additional Information

Prototype ID

AB4C8_158_spg12

Decomposition

Pr2PaSe5 Pa2Se3 PaSe2

Computed at

2025-06-22 12:54:16

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: agm097789652).

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 agm097789652
data_agm097789652
_cell_length_a     8.13056
_cell_length_b     8.13056
_cell_length_c     7.23705
_cell_angle_alpha  90.01484
_cell_angle_beta   89.98516
_cell_angle_gamma  119.98934
_cell_volume       414.36205
_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
  Pr1 Pr 0.00038 0.00038 0.00000 1.00000
  Pa1 Pa 0.00001 0.00001 0.50000 1.00000
  Pa2 Pa 0.99984 0.50001 0.50001 1.00000
  Pa3 Pa 0.50001 0.99984 0.49999 1.00000
  Pa4 Pa 0.50027 0.50027 0.50000 1.00000
  Se1 Se 0.83261 0.66528 0.73827 1.00000
  Se2 Se 0.83248 0.16748 0.73809 1.00000
  Se3 Se 0.33313 0.66656 0.72239 1.00000
  Se4 Se 0.33510 0.16769 0.73786 1.00000
  Se5 Se 0.66528 0.83261 0.26173 1.00000
  Se6 Se 0.66656 0.33313 0.27761 1.00000
  Se7 Se 0.16748 0.83248 0.26191 1.00000
  Se8 Se 0.16769 0.33510 0.26214 1.00000
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