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Pm8P3Se3N

Alexandria ALEX

Alex-ID: agm004691069 · Space group: R-3m (#166)

Basic Information

Formula
Pm8P3Se3N
Alex-ID
agm004691069
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
393.23
ų
Cell a
8.1279
Å
Cell b
8.1275
Å
Cell c
8.3230
Å
α angle
119.23
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8P3Se3N
Pm
8.00 · 53.3%
P
3.00 · 20.0%
Se
3.00 · 20.0%
N
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0696
eV/atom
Formation energy
-1.5797
eV/atom
Corrected total energy
-96.3542
eV
Raw total energy
-96.3542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.4621
Total magnetisation
1.0795
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Pm2PSe Pm6N5 Pm

Computed at

2023-02-12 10:56:47.789448

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: agm004691069).

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 agm004691069
data_agm004691069
_cell_length_a     8.12791
_cell_length_b     8.12755
_cell_length_c     8.32301
_cell_angle_alpha  119.22962
_cell_angle_beta   89.99983
_cell_angle_gamma  120.00208
_cell_volume       393.23461
_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 0.25706 0.51412 0.27117 1.00000
  Pm2 Pm 0.74294 0.48588 0.72883 1.00000
  Pm3 Pm 0.77690 0.55380 0.28784 1.00000
  Pm4 Pm 0.22310 0.44620 0.71216 1.00000
  Pm5 Pm 0.77688 0.01095 0.28783 1.00000
  Pm6 Pm 0.22312 0.98905 0.71217 1.00000
  Pm7 Pm 0.23406 0.01095 0.28783 1.00000
  Pm8 Pm 0.76594 0.98905 0.71217 1.00000
  P1 P 0.50000 0.00000 0.50000 1.00000
  P2 P 0.50000 0.50000 0.50000 1.00000
  P3 P 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.50000 0.00000 1.00000
  Se3 Se 0.50000 0.50000 0.00000 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
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