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Pm3H9N2

Alexandria ALEX

Alex-ID: agm006205404 · Space group: Cm (#8)

Basic Information

Formula
Pm3H9N2
Alex-ID
agm006205404
Elements
3
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
142.34
ų
Cell a
5.0265
Å
Cell b
3.5715
Å
Cell c
11.1600
Å
α angle
90.19
°
β angle
90.05
°
γ angle
134.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3H9N2
N
2.00 · 14.3%
Pm
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
-0.7121
eV/atom
Corrected total energy
-69.2834
eV
Raw total energy
-69.2834
eV

Electronic Structure

Indirect band gap
0.9411
eV
Direct band gap
0.9781
eV
DOS at Fermi level
-0.0125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_853_spg8

Decomposition

PmH3 H3N PmN

Computed at

2024-02-02 03:35:17

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: agm006205404).

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 agm006205404
data_agm006205404
_cell_length_a     5.02648
_cell_length_b     3.57147
_cell_length_c     11.16005
_cell_angle_alpha  90.18704
_cell_angle_beta   90.05159
_cell_angle_gamma  134.72742
_cell_volume       142.33520
_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
  N1 N 0.23444 0.54061 0.10468 1.00000
  N2 N 0.69659 0.46581 0.90370 1.00000
  Pm1 Pm 0.24614 0.56271 0.41887 1.00000
  Pm2 Pm 0.74400 0.55973 0.14092 1.00000
  Pm3 Pm 0.74755 0.56494 0.69037 1.00000
  H1 H 0.74622 0.56274 0.44163 1.00000
  H2 H 0.74302 0.05918 0.29652 1.00000
  H3 H 0.73179 0.21516 0.91389 1.00000
  H4 H 0.24824 0.06261 0.57054 1.00000
  H5 H 0.74422 0.06254 0.57055 1.00000
  H6 H 0.24528 0.05929 0.29653 1.00000
  H7 H 0.23558 0.54116 0.72624 1.00000
  H8 H 0.22585 0.52482 0.01194 1.00000
  H9 H 0.41107 0.21869 0.91362 1.00000
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