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Pr2(PaSe2)3

Alexandria ALEX

Alex-ID: agm005601985 · Space group: C2/m (#12)

Basic Information

Formula
Pr2(PaSe2)3
Alex-ID
agm005601985
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.01
ų
Cell a
7.0270
Å
Cell b
7.0429
Å
Cell c
7.3608
Å
α angle
80.79
°
β angle
71.28
°
γ angle
60.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2(PaSe2)3
Pr
2.00 · 18.2%
Pa
3.00 · 27.3%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-1.4790
eV/atom
Corrected total energy
-75.2767
eV
Raw total energy
-75.2767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
15.4242
Total magnetisation
3.2882
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

Pr5Se6 Pa5Se6

Computed at

2023-06-12 23:02:00.941332

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: agm005601985).

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 agm005601985
data_agm005601985
_cell_length_a     7.02702
_cell_length_b     7.04288
_cell_length_c     7.36083
_cell_angle_alpha  80.78517
_cell_angle_beta   71.27683
_cell_angle_gamma  60.07446
_cell_volume       299.01339
_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 0.16616 0.66768 0.50000 1.00000
  Pr2 Pr 0.83384 0.33232 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Pa2 Pa 0.33011 0.33978 1.00000 1.00000
  Pa3 Pa 0.66989 0.66022 0.00000 1.00000
  Se1 Se 0.41666 0.68005 0.75143 1.00000
  Se2 Se 0.73603 1.00000 0.75606 1.00000
  Se3 Se 0.09671 0.31995 0.75143 1.00000
  Se4 Se 0.26397 0.00000 0.24394 1.00000
  Se5 Se 0.58334 0.31995 0.24857 1.00000
  Se6 Se 0.90329 0.68005 0.24857 1.00000
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