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Pr4P3S

Alexandria ALEX

Alex-ID: agm006017183 · Space group: Cmmm (#65)

Basic Information

Formula
Pr4P3S
Alex-ID
agm006017183
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
207.00
ų
Cell a
4.1833
Å
Cell b
7.2423
Å
Cell c
7.2423
Å
α angle
70.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4P3S
Pr
4.00 · 50.0%
P
3.00 · 37.5%
S
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-1.7804
eV/atom
Corrected total energy
-53.7362
eV
Raw total energy
-53.0727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

Pr4P3S

Computed at

2023-10-20 02:23:58

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: agm006017183).

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 agm006017183
data_agm006017183
_cell_length_a     4.18333
_cell_length_b     7.24234
_cell_length_c     7.24234
_cell_angle_alpha  70.62746
_cell_angle_beta   89.99924
_cell_angle_gamma  89.99922
_cell_volume       206.99859
_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 0.99996 0.75445 0.74564 1.00000
  Pr2 Pr 0.49993 0.75170 0.25157 1.00000
  Pr3 Pr 0.99996 0.24580 0.25429 1.00000
  Pr4 Pr 0.49998 0.24851 0.74838 1.00000
  P1 P 0.49996 0.00013 0.49996 1.00000
  P2 P 0.99995 0.00010 0.99998 1.00000
  P3 P 0.99995 0.50011 0.49998 1.00000
  S1 S 0.49996 0.50012 0.99996 1.00000
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