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Pm6Se3SN2

Alexandria ALEX

Alex-ID: agm004635706 · Space group: C2/m (#12)

Basic Information

Formula
Pm6Se3SN2
Alex-ID
agm004635706
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.40
ų
Cell a
6.7615
Å
Cell b
6.7615
Å
Cell c
7.1161
Å
α angle
99.12
°
β angle
99.12
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Se3SN2
Pm
6.00 · 50.0%
Se
3.00 · 25.0%
S
1.00 · 8.3%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-1.8416
eV/atom
Corrected total energy
-81.1069
eV
Raw total energy
-80.4434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0503
eV
DOS at Fermi level
4.4616
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Pm5Se4S Pm3SeN2 Pm2SN

Computed at

2022-06-28 05:50:42.892643

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: agm004635706).

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 agm004635706
data_agm004635706
_cell_length_a     6.76148
_cell_length_b     6.76148
_cell_length_c     7.11607
_cell_angle_alpha  99.12194
_cell_angle_beta   99.12194
_cell_angle_gamma  119.93853
_cell_volume       267.39876
_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
  Pm1 Pm 0.93063 0.57524 0.79165 1.00000
  Pm2 Pm 0.71291 0.71291 0.20482 1.00000
  Pm3 Pm 0.06937 0.42476 0.20835 1.00000
  Pm4 Pm 0.57524 0.93063 0.79165 1.00000
  Pm5 Pm 0.28709 0.28709 0.79518 1.00000
  Pm6 Pm 0.42476 0.06937 0.20835 1.00000
  Se1 Se 0.16041 0.83959 0.50000 1.00000
  Se2 Se 0.83959 0.16041 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  N1 N 0.33267 0.66733 0.00000 1.00000
  N2 N 0.66733 0.33267 0.00000 1.00000
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