Pa9(PN7)2

Alexandria ALEX

Alex-ID: agm005585366 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula

Pa9(PN7)2

Alex-ID

agm005585366

Elements

Sites

Space group

P-3 (#147)

Crystal system

trigonal

Volume

393.24

Å³

Cell a

6.8826

Cell b

6.8826

Cell c

9.5857

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pa9(PN7)2

9.00 · 36.0%

2.00 · 8.0%

14.00 · 56.0%

Energy & Stability

Energy above hull

0.3480

eV/atom

Formation energy

-1.4893

eV/atom

Corrected total energy

-244.8752

Raw total energy

-244.8752

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

15.0982

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B9C14_20_spg2

Decomposition

Pa3PN4 Pa7N12 Pa2PN5

Computed at

2023-06-09 00:02:09.146552

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: agm005585366).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005585366
data_agm005585366
_cell_length_a     6.88257
_cell_length_b     6.88258
_cell_length_c     9.58566
_cell_angle_alpha  89.99988
_cell_angle_beta   89.99997
_cell_angle_gamma  120.00021
_cell_volume       393.23637
_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
  Pa1 Pa 0.30803 0.00487 0.34479 1.00000
  Pa2 Pa 0.99513 0.30316 0.34479 1.00000
  Pa3 Pa 0.33333 0.66666 0.98320 1.00000
  Pa4 Pa 0.00000 0.00000 0.00000 1.00000
  Pa5 Pa 0.30316 0.30803 0.65521 1.00000
  Pa6 Pa 0.69684 0.69197 0.34479 1.00000
  Pa7 Pa 0.66667 0.33333 0.01680 1.00000
  Pa8 Pa 0.00487 0.69684 0.65521 1.00000
  Pa9 Pa 0.69197 0.99513 0.65521 1.00000
  P1 P 0.33333 0.66667 0.24878 1.00000
  P2 P 0.66667 0.33333 0.75122 1.00000
  N1 N 0.05325 0.69749 0.90059 1.00000
  N2 N 0.32714 0.97623 0.58873 1.00000
  N3 N 0.02377 0.35091 0.58873 1.00000
  N4 N 0.00000 0.00000 0.26281 1.00000
  N5 N 1.00000 1.00000 0.73719 1.00000
  N6 N 0.30251 0.35577 0.90059 1.00000
  N7 N 0.64423 0.94675 0.90059 1.00000
  N8 N 0.35091 0.32714 0.41127 1.00000
  N9 N 0.64909 0.67286 0.58873 1.00000
  N10 N 0.35577 0.05325 0.09941 1.00000
  N11 N 0.69749 0.64423 0.09941 1.00000
  N12 N 0.97623 0.64909 0.41127 1.00000
  N13 N 0.67286 0.02377 0.41127 1.00000
  N14 N 0.94675 0.30251 0.09941 1.00000

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