Navigation

HEAS Data Platform · Materials Science Database

Pm2H5N2

Alexandria ALEX

Alex-ID: agm007135895 · Space group: C2/c (#15)

Basic Information

Formula
Pm2H5N2
Alex-ID
agm007135895
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
214.84
ų
Cell a
8.6695
Å
Cell b
8.6695
Å
Cell c
8.4801
Å
α angle
61.34
°
β angle
61.34
°
γ angle
22.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2H5N2
Pm
4.00 · 22.2%
H
10.00 · 55.6%
N
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3061
eV/atom
Formation energy
-0.5639
eV/atom
Corrected total energy
-93.3600
eV
Raw total energy
-93.3600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_205_spg46

Decomposition

PmH3 H3N PmN

Computed at

2024-01-27 19:50:27.698966

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: agm007135895).

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 agm007135895
data_agm007135895
_cell_length_a     8.66951
_cell_length_b     8.66951
_cell_length_c     8.48008
_cell_angle_alpha  61.33610
_cell_angle_beta   61.33610
_cell_angle_gamma  22.73607
_cell_volume       214.83550
_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 0.00000 0.50000 0.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Pm3 Pm 0.75455 0.24545 0.25000 1.00000
  Pm4 Pm 0.24545 0.75455 0.75000 1.00000
  H1 H 0.49766 0.99919 0.22483 1.00000
  H2 H 0.00081 0.50234 0.27517 1.00000
  H3 H 0.99919 0.49766 0.72483 1.00000
  H4 H 0.50234 0.00081 0.77517 1.00000
  H5 H 0.36939 0.87143 0.99313 1.00000
  H6 H 0.63061 0.12857 0.00687 1.00000
  H7 H 0.87143 0.36939 0.49313 1.00000
  H8 H 0.12857 0.63061 0.50687 1.00000
  H9 H 0.00000 0.00000 0.00000 1.00000
  H10 H 0.00000 0.00000 0.50000 1.00000
  N1 N 0.86075 0.38532 0.61344 1.00000
  N2 N 0.13925 0.61468 0.38656 1.00000
  N3 N 0.38532 0.86075 0.11344 1.00000
  N4 N 0.61468 0.13925 0.88656 1.00000
Get direct link