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PmY2N3

Alexandria ALEX

Alex-ID: agm019284579 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
PmY2N3
Alex-ID
agm019284579
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
372.32
ų
Cell a
4.9878
Å
Cell b
7.0561
Å
Cell c
10.5788
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmY2N3
Pm
4.00 · 16.7%
Y
8.00 · 33.3%
N
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-1.7777
eV/atom
Corrected total energy
-208.8014
eV
Raw total energy
-208.8014
eV

Electronic Structure

Indirect band gap
0.1065
eV
Direct band gap
0.1872
eV
DOS at Fermi level
0.8287
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1824_spg62

Decomposition

YN PmN

Computed at

2025-04-15 07:39:19

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: agm019284579).

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 agm019284579
data_agm019284579
_cell_length_a     4.98783
_cell_length_b     7.05610
_cell_length_c     10.57881
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       372.31712
_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 0.25000 0.87308 0.58364 1.00000
  Pm2 Pm 0.25000 0.37308 0.91636 1.00000
  Pm3 Pm 0.75000 0.62692 0.08364 1.00000
  Pm4 Pm 0.75000 0.12692 0.41636 1.00000
  Y1 Y 0.25000 0.87391 0.24882 1.00000
  Y2 Y 0.25000 0.37391 0.25118 1.00000
  Y3 Y 0.25000 0.87554 0.91669 1.00000
  Y4 Y 0.25000 0.37554 0.58331 1.00000
  Y5 Y 0.75000 0.62446 0.41669 1.00000
  Y6 Y 0.75000 0.12446 0.08331 1.00000
  Y7 Y 0.75000 0.62609 0.74882 1.00000
  Y8 Y 0.75000 0.12609 0.75118 1.00000
  N1 N 0.25000 0.63475 0.08479 1.00000
  N2 N 0.25000 0.13475 0.41521 1.00000
  N3 N 0.25000 0.62140 0.41353 1.00000
  N4 N 0.25000 0.12140 0.08647 1.00000
  N5 N 0.25000 0.62753 0.75154 1.00000
  N6 N 0.25000 0.12753 0.74846 1.00000
  N7 N 0.75000 0.87247 0.25154 1.00000
  N8 N 0.75000 0.37247 0.24846 1.00000
  N9 N 0.75000 0.87860 0.91353 1.00000
  N10 N 0.75000 0.37860 0.58647 1.00000
  N11 N 0.75000 0.86525 0.58479 1.00000
  N12 N 0.75000 0.36525 0.91521 1.00000
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