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Pr4AsPS2

Alexandria ALEX

Alex-ID: agm044762653 · Space group: Imma (#74)

Basic Information

Formula
Pr4AsPS2
Alex-ID
agm044762653
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
415.70
ų
Cell a
8.3773
Å
Cell b
8.3773
Å
Cell c
8.3773
Å
α angle
120.15
°
β angle
119.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4AsPS2
Pr
8.00 · 50.0%
As
2.00 · 12.5%
P
2.00 · 12.5%
S
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-1.9714
eV/atom
Corrected total energy
-106.4427
eV
Raw total energy
-103.7888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
6.1484
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Pr3As2S Pr2PS Pr3PS2

Computed at

2025-03-02 01:45:54

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: agm044762653).

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 agm044762653
data_agm044762653
_cell_length_a     8.37726
_cell_length_b     8.37726
_cell_length_c     8.37726
_cell_angle_alpha  120.15125
_cell_angle_beta   119.85227
_cell_angle_gamma  89.99714
_cell_volume       415.69546
_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 0.75281 0.75143 0.49861 1.00000
  Pr2 Pr 0.75281 0.25420 0.00139 1.00000
  Pr3 Pr 0.24719 0.74580 0.99861 1.00000
  Pr4 Pr 0.24719 0.24857 0.50139 1.00000
  Pr5 Pr 0.24531 0.25073 0.99458 1.00000
  Pr6 Pr 0.75615 0.25073 0.50542 1.00000
  Pr7 Pr 0.24385 0.74927 0.49458 1.00000
  Pr8 Pr 0.75469 0.74927 0.00542 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  P1 P 0.00000 0.50000 0.00000 1.00000
  P2 P 0.00000 0.00000 0.50000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.00000 0.50000 0.50000 1.00000
  S3 S 0.50000 0.00000 0.00000 1.00000
  S4 S 0.50000 0.50000 0.50000 1.00000
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