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P2H7N

Alexandria ALEX

Alex-ID: agm006205233 · Space group: P1 (#1)

Basic Information

Formula
P2H7N
Alex-ID
agm006205233
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
132.67
ų
Cell a
17.4742
Å
Cell b
20.5687
Å
Cell c
3.6390
Å
α angle
82.34
°
β angle
80.98
°
γ angle
6.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P2H7N
P
2.00 · 20.0%
H
7.00 · 70.0%
N
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
-0.2638
eV/atom
Corrected total energy
-44.0881
eV
Raw total energy
-44.0881
eV

Electronic Structure

Indirect band gap
1.1002
eV
Direct band gap
1.1002
eV
DOS at Fermi level
-0.0016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1184_spg23

Decomposition

PH3 H3N P

Computed at

2024-01-03 09:10:24

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: agm006205233).

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 agm006205233
data_agm006205233
_cell_length_a     17.47415
_cell_length_b     20.56869
_cell_length_c     3.63904
_cell_angle_alpha  82.34214
_cell_angle_beta   80.97553
_cell_angle_gamma  6.04186
_cell_volume       132.67422
_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
  P1 P 0.94323 0.56396 0.70398 1.00000
  P2 P 0.34788 0.16553 0.19853 1.00000
  H1 H 0.40235 0.78091 0.45228 1.00000
  H2 H 0.33544 0.54285 0.43141 1.00000
  H3 H 0.00801 0.99962 0.05871 1.00000
  H4 H 0.64417 0.23283 0.11455 1.00000
  H5 H 0.06871 0.58829 0.09262 1.00000
  H6 H 0.22471 0.13896 0.81249 1.00000
  H7 H 0.01274 0.09547 0.49130 1.00000
  N1 N 0.51277 0.39160 0.14414 1.00000
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