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Pr2Sc5S2

Alexandria ALEX

Alex-ID: agm009601232 · Space group: P-1 (#2)

Basic Information

Formula
Pr2Sc5S2
Alex-ID
agm009601232
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
222.28
ų
Cell a
6.3512
Å
Cell b
6.1771
Å
Cell c
6.2502
Å
α angle
98.71
°
β angle
84.91
°
γ angle
113.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sc5S2
Pr
2.00 · 22.2%
Sc
5.00 · 55.6%
S
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1914
eV/atom
Formation energy
-0.8514
eV/atom
Corrected total energy
-57.1435
eV
Raw total energy
-55.8165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_610_spg69

Decomposition

Sc PrS

Computed at

2024-07-13 21:00:04.463726

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: agm009601232).

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 agm009601232
data_agm009601232
_cell_length_a     6.35122
_cell_length_b     6.17709
_cell_length_c     6.25023
_cell_angle_alpha  98.71236
_cell_angle_beta   84.90855
_cell_angle_gamma  113.43222
_cell_volume       222.28126
_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 0.33966 0.68117 0.91896 1.00000
  Pr2 Pr 0.66034 0.31883 0.08104 1.00000
  Sc1 Sc 0.27045 0.04743 0.54414 1.00000
  Sc2 Sc 0.72955 0.95257 0.45586 1.00000
  Sc3 Sc 0.23082 0.48542 0.38709 1.00000
  Sc4 Sc 0.76918 0.51458 0.61291 1.00000
  Sc5 Sc 0.00000 0.00000 0.00000 1.00000
  S1 S 0.99972 0.72357 0.28582 1.00000
  S2 S 0.00028 0.27643 0.71418 1.00000
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