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Pm(PaN2)2

Alexandria ALEX

Alex-ID: agm003455000 · Space group: Cmcm (#63)

Basic Information

Formula
Pm(PaN2)2
Alex-ID
agm003455000
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
217.11
ų
Cell a
3.4673
Å
Cell b
6.0438
Å
Cell c
10.8149
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(PaN2)2
Pm
2.00 · 14.3%
Pa
4.00 · 28.6%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0675
eV/atom
Formation energy
-1.8010
eV/atom
Corrected total energy
-136.3294
eV
Raw total energy
-136.3294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1732
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_731_spg63

Decomposition

Pm5PaN6 Pa7N12 Pa2N3

Computed at

2022-02-18 08:17:45.977041

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: agm003455000).

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 agm003455000
data_agm003455000
_cell_length_a     3.46727
_cell_length_b     6.04379
_cell_length_c     10.81491
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.66923
_cell_volume       217.10763
_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 0.60925 0.21850 0.75000 1.00000
  Pm2 Pm 0.39075 0.78150 0.25000 1.00000
  Pa1 Pa 0.13090 0.26181 0.42873 1.00000
  Pa2 Pa 0.86910 0.73819 0.92873 1.00000
  Pa3 Pa 0.13090 0.26181 0.07127 1.00000
  Pa4 Pa 0.86910 0.73819 0.57127 1.00000
  N1 N 0.77117 0.54234 0.10535 1.00000
  N2 N 0.77117 0.54234 0.39465 1.00000
  N3 N 0.22883 0.45766 0.89465 1.00000
  N4 N 0.22883 0.45766 0.60535 1.00000
  N5 N 0.96243 0.92486 0.75000 1.00000
  N6 N 0.03757 0.07514 0.25000 1.00000
  N7 N 0.50000 0.00000 0.00000 1.00000
  N8 N 0.50000 0.00000 0.50000 1.00000
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