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Pm2Y3N4

Alexandria ALEX

Alex-ID: agm005688478 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Y3N4
Alex-ID
agm005688478
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.26
ų
Cell a
3.5220
Å
Cell b
6.1379
Å
Cell c
8.0079
Å
α angle
75.12
°
β angle
77.30
°
γ angle
73.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Y3N4
Pm
2.00 · 22.2%
Y
3.00 · 33.3%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-1.5724
eV/atom
Corrected total energy
-74.8523
eV
Raw total energy
-74.8523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2579
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

Pm6N5 Pm YN

Computed at

2023-06-27 19:27:18.935157

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: agm005688478).

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 agm005688478
data_agm005688478
_cell_length_a     3.52198
_cell_length_b     6.13789
_cell_length_c     8.00789
_cell_angle_alpha  75.11760
_cell_angle_beta   77.29645
_cell_angle_gamma  73.32727
_cell_volume       158.25844
_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 0.60429 0.17820 0.61322 1.00000
  Pm2 Pm 0.39571 0.82180 0.38678 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.20761 0.40009 0.18468 1.00000
  Y3 Y 0.79239 0.59991 0.81532 1.00000
  N1 N 0.80146 0.10215 0.29493 1.00000
  N2 N 0.19854 0.89785 0.70507 1.00000
  N3 N 0.39566 0.30269 0.90599 1.00000
  N4 N 0.60434 0.69731 0.09401 1.00000
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