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Pr5(PaS6)2

Alexandria ALEX

Alex-ID: agm003370249 · Space group: C2/m (#12)

Basic Information

Formula
Pr5(PaS6)2
Alex-ID
agm003370249
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
522.82
ų
Cell a
7.5845
Å
Cell b
8.7255
Å
Cell c
9.1978
Å
α angle
105.72
°
β angle
90.00
°
γ angle
115.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5(PaS6)2
Pr
5.00 · 26.3%
Pa
2.00 · 10.5%
S
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-2.2862
eV/atom
Corrected total energy
-135.8840
eV
Raw total energy
-127.9225
eV

Electronic Structure

Indirect band gap
0.0045
eV
Direct band gap
0.0515
eV
DOS at Fermi level
3.7065
Total magnetisation
1.0351
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

Pa2S5 Pr2S3 Pr2PaS5

Computed at

2022-02-08 10:47:49.635713

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: agm003370249).

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 agm003370249
data_agm003370249
_cell_length_a     7.58446
_cell_length_b     8.72550
_cell_length_c     9.19781
_cell_angle_alpha  105.71545
_cell_angle_beta   90.00000
_cell_angle_gamma  115.76080
_cell_volume       522.82036
_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 0.29365 0.58731 0.63573 1.00000
  Pr2 Pr 0.31045 0.62089 0.17693 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.68955 0.37911 0.82307 1.00000
  Pr5 Pr 0.70635 0.41269 0.36427 1.00000
  Pa1 Pa 0.74717 1.00000 0.00000 1.00000
  Pa2 Pa 0.25283 0.00000 0.00000 1.00000
  S1 S 0.99403 0.98806 0.19322 1.00000
  S2 S 0.09579 0.65062 0.90896 1.00000
  S3 S 0.55483 0.65062 0.90896 1.00000
  S4 S 0.10329 0.70164 0.43415 1.00000
  S5 S 0.59834 0.70164 0.43415 1.00000
  S6 S 0.49879 0.99758 0.78694 1.00000
  S7 S 0.50121 0.00242 0.21306 1.00000
  S8 S 0.89671 0.29836 0.56585 1.00000
  S9 S 0.40166 0.29836 0.56585 1.00000
  S10 S 0.90421 0.34938 0.09104 1.00000
  S11 S 0.44517 0.34938 0.09104 1.00000
  S12 S 0.00597 0.01194 0.80678 1.00000
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