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PmPr5S8

Alexandria ALEX

Alex-ID: agm003682015 · Space group: I-4 (#82)

Basic Information

Formula
PmPr5S8
Alex-ID
agm003682015
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
324.76
ų
Cell a
7.5023
Å
Cell b
7.5023
Å
Cell c
7.5023
Å
α angle
108.50
°
β angle
111.44
°
γ angle
108.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr5S8
Pm
1.00 · 7.1%
Pr
5.00 · 35.7%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-2.3976
eV/atom
Corrected total energy
-95.2563
eV
Raw total energy
-89.9486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
6.4584
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C8_72_spg82

Decomposition

PmPrS3 PmPr3S4 Pr2S3

Computed at

2022-04-11 03:35:05.759791

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: agm003682015).

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 agm003682015
data_agm003682015
_cell_length_a     7.50226
_cell_length_b     7.50226
_cell_length_c     7.50226
_cell_angle_alpha  108.49564
_cell_angle_beta   111.44051
_cell_angle_gamma  108.49564
_cell_volume       324.76469
_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
  Pm1 Pm 0.25000 0.50000 0.75000 1.00000
  Pr1 Pr 0.02241 0.39818 0.12642 1.00000
  Pr2 Pr 0.87358 0.89598 0.27176 1.00000
  Pr3 Pr 0.72824 0.60182 0.62423 1.00000
  Pr4 Pr 0.50000 0.00000 0.50000 1.00000
  Pr5 Pr 0.37577 0.10402 0.97759 1.00000
  S1 S 0.13005 0.75490 0.02083 1.00000
  S2 S 0.97917 0.10922 0.73408 1.00000
  S3 S 0.77500 0.25671 0.37796 1.00000
  S4 S 0.62204 0.39704 0.87875 1.00000
  S5 S 0.48171 0.60296 0.22500 1.00000
  S6 S 0.62486 0.89078 0.86995 1.00000
  S7 S 0.26592 0.24510 0.37514 1.00000
  S8 S 0.12125 0.74329 0.51829 1.00000
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