Navigation

HEAS Data Platform · Materials Science Database

Pr6As3PS2

Alexandria ALEX

Alex-ID: agm004610232 · Space group: C2/m (#12)

Basic Information

Formula
Pr6As3PS2
Alex-ID
agm004610232
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
321.11
ų
Cell a
4.2357
Å
Cell b
8.4472
Å
Cell c
9.4565
Å
α angle
102.81
°
β angle
102.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6As3PS2
Pr
6.00 · 50.0%
As
3.00 · 25.0%
P
1.00 · 8.3%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-1.8195
eV/atom
Corrected total energy
-78.1516
eV
Raw total energy
-76.8247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
3.6719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pr4As3S Pr2PS

Computed at

2022-06-28 20:18:45.108445

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: agm004610232).

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 agm004610232
data_agm004610232
_cell_length_a     4.23574
_cell_length_b     8.44721
_cell_length_c     9.45652
_cell_angle_alpha  102.81166
_cell_angle_beta   102.94166
_cell_angle_gamma  90.00000
_cell_volume       321.11239
_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 0.33569 0.91794 0.67138 1.00000
  Pr2 Pr 0.66591 0.58291 0.33183 1.00000
  Pr3 Pr 0.66431 0.08206 0.32862 1.00000
  Pr4 Pr 0.00047 0.24458 0.00095 1.00000
  Pr5 Pr 0.99953 0.75542 0.99905 1.00000
  Pr6 Pr 0.33409 0.41709 0.66817 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.83254 0.16769 0.66508 1.00000
  As3 As 0.16746 0.83231 0.33492 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
  S1 S 0.83240 0.66503 0.66481 1.00000
  S2 S 0.16760 0.33497 0.33519 1.00000
Get direct link