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Pr3PS2

Alexandria ALEX

Alex-ID: agm017366994 · Space group: C2/m (#12)

Basic Information

Formula
Pr3PS2
Alex-ID
agm017366994
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.13
ų
Cell a
7.1675
Å
Cell b
7.1675
Å
Cell c
7.2016
Å
α angle
80.45
°
β angle
99.55
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3PS2
Pr
6.00 · 50.0%
P
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-2.1221
eV/atom
Corrected total energy
-81.4987
eV
Raw total energy
-78.8448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
5.2862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_144_spg12

Decomposition

Pr3PS2

Computed at

2025-01-03 08:41:39

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: agm017366994).

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 agm017366994
data_agm017366994
_cell_length_a     7.16751
_cell_length_b     7.16751
_cell_length_c     7.20162
_cell_angle_alpha  80.44622
_cell_angle_beta   99.55378
_cell_angle_gamma  59.97151
_cell_volume       302.13321
_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 0.08095 0.58064 0.24316 1.00000
  Pr2 Pr 0.25693 0.74307 0.75575 1.00000
  Pr3 Pr 0.91905 0.41936 0.75684 1.00000
  Pr4 Pr 0.58064 0.08095 0.75684 1.00000
  Pr5 Pr 0.41936 0.91905 0.24316 1.00000
  Pr6 Pr 0.74307 0.25693 0.24425 1.00000
  P1 P 0.33335 0.33335 0.00000 1.00000
  P2 P 0.66665 0.66665 0.00000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.50000 0.50000 0.50000 1.00000
  S3 S 0.83336 0.83336 0.50000 1.00000
  S4 S 0.16664 0.16664 0.50000 1.00000
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