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Pr3SbS2

Alexandria ALEX

Alex-ID: agm005804203 · Space group: Imma (#74)

Basic Information

Formula
Pr3SbS2
Alex-ID
agm005804203
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
378.77
ų
Cell a
9.0227
Å
Cell b
8.1026
Å
Cell c
8.1026
Å
α angle
55.30
°
β angle
56.17
°
γ angle
56.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3SbS2
Pr
6.00 · 50.0%
Sb
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4113
eV/atom
Formation energy
-1.5500
eV/atom
Corrected total energy
-72.0578
eV
Raw total energy
-69.4039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0198
eV
DOS at Fermi level
6.7501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1563_spg74

Decomposition

PrSb PrS

Computed at

2023-08-25 03:26:31.270412

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: agm005804203).

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 agm005804203
data_agm005804203
_cell_length_a     9.02266
_cell_length_b     8.10262
_cell_length_c     8.10262
_cell_angle_alpha  55.29966
_cell_angle_beta   56.16698
_cell_angle_gamma  56.16697
_cell_volume       378.77373
_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 0.72888 0.27112 1.00000
  Pr2 Pr 1.00000 0.27112 0.72888 1.00000
  Pr3 Pr 0.50000 0.77112 0.22888 1.00000
  Pr4 Pr 0.50000 0.00000 0.50000 1.00000
  Pr5 Pr 0.50000 0.50000 0.00000 1.00000
  Pr6 Pr 0.50000 0.22888 0.77112 1.00000
  Sb1 Sb 0.18837 0.25000 0.25000 1.00000
  Sb2 Sb 0.81163 0.75000 0.75000 1.00000
  S1 S 0.26398 0.94600 0.94600 1.00000
  S2 S 0.34402 0.44600 0.44600 1.00000
  S3 S 0.65598 0.55400 0.55400 1.00000
  S4 S 0.73602 0.05400 0.05400 1.00000
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