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PmNO

Alexandria ALEX

Alex-ID: agm005689258 · Space group: C2/m (#12)

Basic Information

Formula
PmNO
Alex-ID
agm005689258
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
82.94
ų
Cell a
3.6431
Å
Cell b
3.6431
Å
Cell c
6.3088
Å
α angle
87.05
°
β angle
87.05
°
γ angle
83.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNO
Pm
2.00 · 33.3%
N
2.00 · 33.3%
O
2.00 · 33.3%

Energy & Stability

Energy above hull
0.6523
eV/atom
Formation energy
-1.8421
eV/atom
Corrected total energy
-46.3752
eV
Raw total energy
-44.9707
eV

Electronic Structure

Indirect band gap
1.6643
eV
Direct band gap
2.2086
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9448_spg12

Decomposition

PmN3O Pm2O3 PmN

Computed at

2023-06-20 14:52:54.008296

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: agm005689258).

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 agm005689258
data_agm005689258
_cell_length_a     3.64313
_cell_length_b     3.64313
_cell_length_c     6.30884
_cell_angle_alpha  87.04726
_cell_angle_beta   87.04726
_cell_angle_gamma  83.17542
_cell_volume       82.94255
_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 0.27087 0.27087 0.27345 1.00000
  Pm2 Pm 0.72913 0.72913 0.72655 1.00000
  N1 N 0.19106 0.19106 0.66255 1.00000
  N2 N 0.80894 0.80894 0.33745 1.00000
  O1 O 0.68924 0.68924 0.13016 1.00000
  O2 O 0.31076 0.31076 0.86984 1.00000
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