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Pm6N5

Alexandria ALEX

Alex-ID: agm005537720 · Space group: C2/m (#12)

Basic Information

Formula
Pm6N5
Alex-ID
agm005537720
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.78
ų
Cell a
6.2879
Å
Cell b
6.2985
Å
Cell c
6.2884
Å
α angle
120.05
°
β angle
99.78
°
γ angle
70.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6N5
Pm
6.00 · 54.5%
N
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4880
eV/atom
Corrected total energy
-84.6343
eV
Raw total energy
-84.6343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
3.8966
Total magnetisation
0.7242
μB

Additional Information

Prototype ID

A5B6_9_spg12

Decomposition

Pm6N5

Computed at

2023-05-28 21:51:00.420446

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: agm005537720).

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 agm005537720
data_agm005537720
_cell_length_a     6.28786
_cell_length_b     6.29849
_cell_length_c     6.28844
_cell_angle_alpha  120.05289
_cell_angle_beta   99.78315
_cell_angle_gamma  70.16593
_cell_volume       202.77912
_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 0.73512 0.73437 0.00000 1.00000
  Pm2 Pm 0.26488 0.26563 1.00000 1.00000
  Pm3 Pm 0.74584 0.08465 0.64783 1.00000
  Pm4 Pm 0.25416 0.56318 0.64783 1.00000
  Pm5 Pm 0.25416 0.91535 0.35217 1.00000
  Pm6 Pm 0.74584 0.43682 0.35217 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.00000 0.66580 0.33160 1.00000
  N3 N 1.00000 0.33420 0.66840 1.00000
  N4 N 0.50000 0.82861 0.65722 1.00000
  N5 N 0.50000 0.17139 0.34278 1.00000
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