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Pr2Pa2Se2S5

Alexandria ALEX

Alex-ID: agm004487474 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr2Pa2Se2S5
Alex-ID
agm004487474
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
345.10
ų
Cell a
5.2851
Å
Cell b
5.2851
Å
Cell c
12.9077
Å
α angle
101.81
°
β angle
101.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Pa2Se2S5
Pr
2.00 · 18.2%
Pa
2.00 · 18.2%
Se
2.00 · 18.2%
S
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1707
eV/atom
Formation energy
-1.9259
eV/atom
Corrected total energy
-77.3689
eV
Raw total energy
-74.0516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
6.0498
Total magnetisation
0.6458
μB

Additional Information

Prototype ID

A2B2C2D5_17_spg139

Decomposition

Pr2Se3 Pr2PaS5 PaSeS

Computed at

2022-06-17 09:50:06.585714

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: agm004487474).

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 agm004487474
data_agm004487474
_cell_length_a     5.28511
_cell_length_b     5.28511
_cell_length_c     12.90772
_cell_angle_alpha  101.81350
_cell_angle_beta   101.81350
_cell_angle_gamma  90.00000
_cell_volume       345.10119
_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 0.33309 0.33309 0.66618 1.00000
  Pr2 Pr 0.66691 0.66691 0.33382 1.00000
  Pa1 Pa 0.10525 0.10525 0.21050 1.00000
  Pa2 Pa 0.89475 0.89475 0.78950 1.00000
  Se1 Se 0.21645 0.21645 0.43290 1.00000
  Se2 Se 0.78355 0.78355 0.56710 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.61436 0.11436 0.22873 1.00000
  S3 S 0.88564 0.38564 0.77127 1.00000
  S4 S 0.11436 0.61436 0.22873 1.00000
  S5 S 0.38564 0.88564 0.77127 1.00000
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