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Pr3Sb2S

Alexandria ALEX

Alex-ID: agm003418362 · Space group: Immm (#71)

Basic Information

Formula
Pr3Sb2S
Alex-ID
agm003418362
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
183.47
ų
Cell a
4.4093
Å
Cell b
6.2918
Å
Cell c
7.6482
Å
α angle
114.29
°
β angle
106.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Sb2S
Pr
3.00 · 50.0%
Sb
2.00 · 33.3%
S
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-1.5421
eV/atom
Corrected total energy
-35.9766
eV
Raw total energy
-35.3131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6671
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

PrSb PrS

Computed at

2022-02-15 00:26:39.760095

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: agm003418362).

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 agm003418362
data_agm003418362
_cell_length_a     4.40925
_cell_length_b     6.29179
_cell_length_c     7.64819
_cell_angle_alpha  114.28810
_cell_angle_beta   106.75349
_cell_angle_gamma  90.00000
_cell_volume       183.47107
_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 0.34491 0.34491 0.68982 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.65509 0.65509 0.31018 1.00000
  Sb1 Sb 0.67096 0.17096 0.34193 1.00000
  Sb2 Sb 0.32904 0.82904 0.65807 1.00000
  S1 S 0.00000 0.50000 0.00000 1.00000
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