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Pa4P3N4

Alexandria ALEX

Alex-ID: agm005706474 · Space group: Amm2 (#38)

Basic Information

Formula
Pa4P3N4
Alex-ID
agm005706474
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
186.91
ų
Cell a
3.8490
Å
Cell b
6.4068
Å
Cell c
7.9466
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4P3N4
Pa
4.00 · 36.4%
P
3.00 · 27.3%
N
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6843
eV/atom
Corrected total energy
-104.5615
eV
Raw total energy
-104.5615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9871
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4C4_7_spg38

Decomposition

Pa4P3N4

Computed at

2023-06-29 21:45:28.660104

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: agm005706474).

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 agm005706474
data_agm005706474
_cell_length_a     3.84900
_cell_length_b     6.40678
_cell_length_c     7.94660
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  107.48072
_cell_volume       186.91111
_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 0.69484 0.38967 0.75948 1.00000
  Pa2 Pa 0.69484 0.38967 0.24052 1.00000
  Pa3 Pa 0.00415 0.00829 0.50000 1.00000
  Pa4 Pa 0.99409 0.98818 0.00000 1.00000
  P1 P 0.35776 0.71551 0.34724 1.00000
  P2 P 0.35776 0.71551 0.65276 1.00000
  P3 P 0.31248 0.62495 1.00000 1.00000
  N1 N 0.61375 0.22751 0.50000 1.00000
  N2 N 0.58688 0.17376 1.00000 1.00000
  N3 N 0.09098 0.18196 0.75449 1.00000
  N4 N 0.09098 0.18196 0.24551 1.00000
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