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Pm5Mo3N8

Alexandria ALEX

Alex-ID: agm009396289 · Space group: R-3m (#166)

Basic Information

Formula
Pm5Mo3N8
Alex-ID
agm009396289
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
216.80
ų
Cell a
6.7335
Å
Cell b
6.7335
Å
Cell c
6.7335
Å
α angle
60.19
°
β angle
60.19
°
γ angle
60.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Mo3N8
Pm
5.00 · 31.3%
Mo
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2412
eV/atom
Formation energy
-1.0542
eV/atom
Corrected total energy
-136.7337
eV
Raw total energy
-136.7337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6237
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

PmMoN2 PmN

Computed at

2024-10-22 17:45:24.217852

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: agm009396289).

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 agm009396289
data_agm009396289
_cell_length_a     6.73346
_cell_length_b     6.73346
_cell_length_c     6.73346
_cell_angle_alpha  60.18908
_cell_angle_beta   60.18908
_cell_angle_gamma  60.18908
_cell_volume       216.79789
_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 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Pm4 Pm 0.50000 0.50000 0.00000 1.00000
  Pm5 Pm 0.50000 0.50000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  Mo2 Mo 0.50000 0.00000 0.00000 1.00000
  Mo3 Mo 0.00000 0.50000 0.00000 1.00000
  N1 N 0.77884 0.25063 0.25063 1.00000
  N2 N 0.25063 0.77884 0.25063 1.00000
  N3 N 0.25063 0.25063 0.77884 1.00000
  N4 N 0.76245 0.76245 0.76245 1.00000
  N5 N 0.22116 0.74937 0.74937 1.00000
  N6 N 0.74937 0.22116 0.74937 1.00000
  N7 N 0.74937 0.74937 0.22116 1.00000
  N8 N 0.23755 0.23755 0.23755 1.00000
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