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Pr3As2S

Alexandria ALEX

Alex-ID: agm017126742 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Pr3As2S
Alex-ID
agm017126742
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
649.82
ų
Cell a
6.0147
Å
Cell b
8.4797
Å
Cell c
12.7408
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3As2S
Pr
12.00 · 50.0%
As
8.00 · 33.3%
S
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-1.8136
eV/atom
Corrected total energy
-154.6402
eV
Raw total energy
-151.9863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
6.0640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_31_spg52

Decomposition

Pr3As2S

Computed at

2025-02-28 21:13:29

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: agm017126742).

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 agm017126742
data_agm017126742
_cell_length_a     6.01473
_cell_length_b     8.47971
_cell_length_c     12.74084
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       649.82320
_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 0.25000 0.62299 0.58347 1.00000
  Pr2 Pr 0.25000 0.12299 0.91653 1.00000
  Pr3 Pr 0.25000 0.62672 0.91749 1.00000
  Pr4 Pr 0.25000 0.12672 0.58251 1.00000
  Pr5 Pr 0.25000 0.62517 0.24940 1.00000
  Pr6 Pr 0.25000 0.12517 0.25060 1.00000
  Pr7 Pr 0.75000 0.87483 0.74940 1.00000
  Pr8 Pr 0.75000 0.37483 0.75060 1.00000
  Pr9 Pr 0.75000 0.87328 0.41749 1.00000
  Pr10 Pr 0.75000 0.37328 0.08251 1.00000
  Pr11 Pr 0.75000 0.87701 0.08347 1.00000
  Pr12 Pr 0.75000 0.37701 0.41653 1.00000
  As1 As 0.25000 0.87502 0.74880 1.00000
  As2 As 0.25000 0.37502 0.75120 1.00000
  As3 As 0.25000 0.87249 0.41705 1.00000
  As4 As 0.25000 0.37249 0.08295 1.00000
  As5 As 0.75000 0.62751 0.91705 1.00000
  As6 As 0.75000 0.12751 0.58295 1.00000
  As7 As 0.75000 0.62498 0.24880 1.00000
  As8 As 0.75000 0.12498 0.25120 1.00000
  S1 S 0.25000 0.87717 0.08456 1.00000
  S2 S 0.25000 0.37717 0.41544 1.00000
  S3 S 0.75000 0.62283 0.58456 1.00000
  S4 S 0.75000 0.12283 0.91544 1.00000
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