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Pr2Sc6S

Alexandria ALEX

Alex-ID: agm097187944 · Space group: P4/mmm (#123)

Basic Information

Formula
Pr2Sc6S
Alex-ID
agm097187944
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
234.66
ų
Cell a
4.9869
Å
Cell b
4.9869
Å
Cell c
9.4358
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sc6S
Pr
2.00 · 22.2%
Sc
6.00 · 66.7%
S
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1312
eV/atom
Formation energy
-0.3903
eV/atom
Corrected total energy
-55.1975
eV
Raw total energy
-54.5341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
14.5262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

Pr8S7 Pr Sc

Computed at

2025-04-07 07:12:26

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: agm097187944).

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 agm097187944
data_agm097187944
_cell_length_a     4.98693
_cell_length_b     4.98693
_cell_length_c     9.43581
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.66340
_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 0.00000 0.00000 0.73183 1.00000
  Pr2 Pr 0.00000 0.00000 0.26817 1.00000
  Sc1 Sc 0.50000 0.50000 0.73128 1.00000
  Sc2 Sc 0.50000 0.50000 0.26872 1.00000
  Sc3 Sc 0.00000 0.50000 0.00000 1.00000
  Sc4 Sc 0.00000 0.50000 0.50000 1.00000
  Sc5 Sc 0.50000 0.00000 0.00000 1.00000
  Sc6 Sc 0.50000 0.00000 0.50000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
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