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Pr6P4S

Alexandria ALEX

Alex-ID: agm006079720 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Pr6P4S
Alex-ID
agm006079720
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
598.15
ų
Cell a
4.1454
Å
Cell b
7.2069
Å
Cell c
20.9047
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6P4S
Pr
12.00 · 54.5%
P
8.00 · 36.4%
S
2.00 · 9.1%

Energy & Stability

Energy above hull
0.0794
eV/atom
Formation energy
-1.4964
eV/atom
Corrected total energy
-141.8625
eV
Raw total energy
-140.5356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
11.7942
Total magnetisation
1.1717
μB

Additional Information

Prototype ID

AB4C6_36_spg63

Decomposition

Pr4P3S Pr6P5S Pr

Computed at

2023-10-07 13:31:19

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: agm006079720).

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 agm006079720
data_agm006079720
_cell_length_a     4.14538
_cell_length_b     7.20691
_cell_length_c     20.90468
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.71418
_cell_volume       598.14960
_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 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.04435 0.08870 0.33660 1.00000
  Pr4 Pr 0.95565 0.91130 0.66340 1.00000
  Pr5 Pr 0.95565 0.91130 0.83660 1.00000
  Pr6 Pr 0.04435 0.08870 0.16340 1.00000
  Pr7 Pr 0.77680 0.55360 0.41956 1.00000
  Pr8 Pr 0.22320 0.44640 0.58044 1.00000
  Pr9 Pr 0.22320 0.44640 0.91956 1.00000
  Pr10 Pr 0.77680 0.55360 0.08044 1.00000
  Pr11 Pr 0.31342 0.62683 0.25000 1.00000
  Pr12 Pr 0.68658 0.37317 0.75000 1.00000
  P1 P 0.86293 0.72586 0.54408 1.00000
  P2 P 0.41010 0.82020 0.12969 1.00000
  P3 P 0.13707 0.27414 0.45592 1.00000
  P4 P 0.58990 0.17980 0.87031 1.00000
  P5 P 0.86293 0.72586 0.95592 1.00000
  P6 P 0.13707 0.27414 0.04408 1.00000
  P7 P 0.58990 0.17980 0.62969 1.00000
  P8 P 0.41010 0.82020 0.37031 1.00000
  S1 S 0.66212 0.32424 0.25000 1.00000
  S2 S 0.33788 0.67576 0.75000 1.00000
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