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PmY2N3

Alexandria ALEX

Alex-ID: agm005644233 · Space group: C2/m (#12)

Basic Information

Formula
PmY2N3
Alex-ID
agm005644233
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.86
ų
Cell a
6.1057
Å
Cell b
6.1057
Å
Cell c
6.1057
Å
α angle
99.59
°
β angle
99.59
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmY2N3
Pm
2.00 · 16.7%
Y
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-1.7834
eV/atom
Corrected total energy
-104.4688
eV
Raw total energy
-104.4688
eV

Electronic Structure

Indirect band gap
0.3328
eV
Direct band gap
0.7302
eV
DOS at Fermi level
0.1103
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

YN PmN

Computed at

2023-08-23 23:02:28.197332

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: agm005644233).

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 agm005644233
data_agm005644233
_cell_length_a     6.10568
_cell_length_b     6.10568
_cell_length_c     6.10575
_cell_angle_alpha  99.58938
_cell_angle_beta   99.58939
_cell_angle_gamma  120.00128
_cell_volume       185.85804
_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 0.00013 0.99987 1.00000 1.00000
  Pm2 Pm 0.66654 0.33346 0.00000 1.00000
  Y1 Y 0.83334 0.16666 0.50000 1.00000
  Y2 Y 0.33333 0.66666 1.00000 1.00000
  Y3 Y 0.16767 0.83233 0.50000 1.00000
  Y4 Y 0.49902 0.50098 0.50000 1.00000
  N1 N 0.57680 0.91014 0.74493 1.00000
  N2 N 0.08986 0.42320 0.25507 1.00000
  N3 N 0.92001 0.58173 0.74503 1.00000
  N4 N 0.24839 0.25334 0.74503 1.00000
  N5 N 0.41827 0.08000 0.25497 1.00000
  N6 N 0.74666 0.75161 0.25497 1.00000
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