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Pr6Se3S2N

Alexandria ALEX

Alex-ID: agm004635702 · Space group: C2/m (#12)

Basic Information

Formula
Pr6Se3S2N
Alex-ID
agm004635702
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.09
ų
Cell a
7.0829
Å
Cell b
7.0829
Å
Cell c
7.2529
Å
α angle
99.37
°
β angle
99.37
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Se3S2N
Pr
6.00 · 50.0%
Se
3.00 · 25.0%
S
2.00 · 16.7%
N
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-1.9480
eV/atom
Corrected total energy
-78.7593
eV
Raw total energy
-77.4323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8338
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Pr5Se4S Pr3SN2 Pr2SeS

Computed at

2022-06-28 09:00:14.926687

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: agm004635702).

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 agm004635702
data_agm004635702
_cell_length_a     7.08286
_cell_length_b     7.08286
_cell_length_c     7.25287
_cell_angle_alpha  99.37384
_cell_angle_beta   99.37384
_cell_angle_gamma  119.95148
_cell_volume       298.09158
_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 0.92828 0.61986 0.78502 1.00000
  Pr2 Pr 0.76404 0.76404 0.21882 1.00000
  Pr3 Pr 0.07172 0.38014 0.21498 1.00000
  Pr4 Pr 0.61986 0.92828 0.78502 1.00000
  Pr5 Pr 0.23596 0.23596 0.78118 1.00000
  Pr6 Pr 0.38014 0.07172 0.21498 1.00000
  Se1 Se 0.17222 0.82778 0.50000 1.00000
  Se2 Se 0.82778 0.17222 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
  S1 S 0.33384 0.66616 0.00000 1.00000
  S2 S 0.66616 0.33384 0.00000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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