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PrS

Alexandria ALEX

Alex-ID: agm014736268 · Space group: P6_3/mmc (#194)

Basic Information

Formula
PrS
Alex-ID
agm014736268
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
392.51
ų
Cell a
4.0760
Å
Cell b
4.0760
Å
Cell c
27.2803
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrS
Pr
8.00 · 50.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-2.3359
eV/atom
Corrected total energy
-108.6658
eV
Raw total energy
-103.3581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
10.3502
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB_3418_spg156

Decomposition

PrS

Computed at

2025-03-07 20:09:29

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: agm014736268).

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 agm014736268
data_agm014736268
_cell_length_a     4.07600
_cell_length_b     4.07600
_cell_length_c     27.28026
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       392.50684
_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 0.66667 0.33333 0.75000 1.00000
  Pr2 Pr 0.33333 0.66667 0.25000 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Pr4 Pr 0.00000 0.00000 0.50000 1.00000
  Pr5 Pr 0.33333 0.66667 0.87611 1.00000
  Pr6 Pr 0.66667 0.33333 0.12389 1.00000
  Pr7 Pr 0.66667 0.33333 0.37611 1.00000
  Pr8 Pr 0.33333 0.66667 0.62389 1.00000
  S1 S 0.66667 0.33333 0.93759 1.00000
  S2 S 0.33333 0.66667 0.06241 1.00000
  S3 S 0.33333 0.66667 0.43759 1.00000
  S4 S 0.66667 0.33333 0.56241 1.00000
  S5 S 0.00000 0.00000 0.81378 1.00000
  S6 S 0.00000 0.00000 0.18622 1.00000
  S7 S 0.00000 0.00000 0.31378 1.00000
  S8 S 0.00000 0.00000 0.68622 1.00000
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