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Pa3H9N2

Alexandria ALEX

Alex-ID: agm006205481 · Space group: Cm (#8)

Basic Information

Formula
Pa3H9N2
Alex-ID
agm006205481
Elements
3
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
117.44
ų
Cell a
3.9762
Å
Cell b
3.8484
Å
Cell c
9.2573
Å
α angle
77.65
°
β angle
90.00
°
γ angle
121.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3H9N2
N
2.00 · 14.3%
Pa
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2083
eV/atom
Formation energy
-0.5484
eV/atom
Corrected total energy
-81.2360
eV
Raw total energy
-81.2360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5552
eV
DOS at Fermi level
0.9072
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_543_spg8

Decomposition

H9N PaH4 PaH2N

Computed at

2024-02-07 14:11:22

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: agm006205481).

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 agm006205481
data_agm006205481
_cell_length_a     3.97623
_cell_length_b     3.84843
_cell_length_c     9.25731
_cell_angle_alpha  77.65017
_cell_angle_beta   90.00124
_cell_angle_gamma  121.10637
_cell_volume       117.44394
_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 0.16330 0.32666 0.80421 1.00000
  N2 N 0.69537 0.39068 0.20084 1.00000
  Pa1 Pa 0.33917 0.67837 0.37242 1.00000
  Pa2 Pa 0.07508 0.15016 0.04358 1.00000
  Pa3 Pa 0.52376 0.04757 0.71550 1.00000
  H1 H 0.00565 0.01130 0.33005 1.00000
  H2 H 0.77715 0.13629 0.47609 1.00000
  H3 H 0.60685 0.21373 0.94809 1.00000
  H4 H 0.05648 0.64118 0.57978 1.00000
  H5 H 0.58456 0.64112 0.57980 1.00000
  H6 H 0.35940 0.13647 0.47607 1.00000
  H7 H 0.08704 0.17413 0.58569 1.00000
  H8 H 0.12002 0.72619 0.94394 1.00000
  H9 H 0.60616 0.72616 0.94395 1.00000
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