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PrSCl

Alexandria ALEX

Alex-ID: agm005657826 · Space group: Fdd2 (#43)

Basic Information

Formula
PrSCl
Alex-ID
agm005657826
Elements
3
Sites
12
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
338.17
ų
Cell a
7.1306
Å
Cell b
7.1306
Å
Cell c
8.1404
Å
α angle
109.54
°
β angle
109.54
°
γ angle
103.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSCl
Pr
4.00 · 33.3%
S
4.00 · 33.3%
Cl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
-2.5911
eV/atom
Corrected total energy
-71.7537
eV
Raw total energy
-69.0999
eV

Electronic Structure

Indirect band gap
2.8107
eV
Direct band gap
2.8939
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_91_spg70

Decomposition

PrSCl

Computed at

2023-06-18 11:56:02.332595

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: agm005657826).

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 agm005657826
data_agm005657826
_cell_length_a     7.13062
_cell_length_b     7.13062
_cell_length_c     8.14039
_cell_angle_alpha  109.54049
_cell_angle_beta   109.54049
_cell_angle_gamma  103.66971
_cell_volume       338.16995
_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 0.06698 0.45555 0.95941 1.00000
  Pr2 Pr 0.70555 0.81698 0.45941 1.00000
  Pr3 Pr 0.49614 0.10757 0.04059 1.00000
  Pr4 Pr 0.35757 0.24614 0.54059 1.00000
  S1 S 0.36031 0.40391 0.25716 1.00000
  S2 S 0.65391 0.11031 0.75716 1.00000
  S3 S 0.35316 0.89676 0.24284 1.00000
  S4 S 0.14676 0.10316 0.74284 1.00000
  Cl1 Cl 0.85359 0.52366 0.22514 1.00000
  Cl2 Cl 0.87845 0.04852 0.27486 1.00000
  Cl3 Cl 0.77366 0.60359 0.72514 1.00000
  Cl4 Cl 0.29852 0.62845 0.77486 1.00000
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