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PH6N

Alexandria ALEX

Alex-ID: agm076058747 · Space group: C2 (#5)

Basic Information

Formula
PH6N
Alex-ID
agm076058747
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
88.38
ų
Cell a
5.0610
Å
Cell b
5.0733
Å
Cell c
5.0767
Å
α angle
92.04
°
β angle
108.57
°
γ angle
130.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PH6N
P
1.00 · 12.5%
H
6.00 · 75.0%
N
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1651
eV/atom
Formation energy
-0.1737
eV/atom
Corrected total energy
-34.1904
eV
Raw total energy
-34.1904
eV

Electronic Structure

Indirect band gap
3.8267
eV
Direct band gap
4.2794
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_443_spg12

Decomposition

PH3 H3N

Computed at

2025-05-28 03:09:43

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: agm076058747).

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 agm076058747
data_agm076058747
_cell_length_a     5.06097
_cell_length_b     5.07327
_cell_length_c     5.07672
_cell_angle_alpha  92.04188
_cell_angle_beta   108.56648
_cell_angle_gamma  130.56044
_cell_volume       88.38425
_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 0.40694 0.22041 0.49914 1.00000
  H1 H 0.34342 0.09034 0.73895 1.00000
  H2 H 0.20404 0.85205 0.31177 1.00000
  H3 H 0.58474 0.58800 0.66255 1.00000
  H4 H 0.14453 0.43170 0.23159 1.00000
  H5 H 0.78076 0.35743 0.56282 1.00000
  H6 H 0.91624 0.99560 0.02545 1.00000
  N1 N 0.11933 0.21448 0.21772 1.00000
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