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Pa6AsN12

Alexandria ALEX

Alex-ID: agm006124121 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Pa6AsN12
Alex-ID
agm006124121
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
268.16
ų
Cell a
6.5419
Å
Cell b
6.5419
Å
Cell c
6.5419
Å
α angle
99.08
°
β angle
99.08
°
γ angle
99.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa6AsN12
Pa
6.00 · 31.6%
As
1.00 · 5.3%
N
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1693
eV/atom
Formation energy
-1.4949
eV/atom
Corrected total energy
-185.4747
eV
Raw total energy
-185.4747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4041
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB6C12_2_spg148

Decomposition

AsN Pa7N12 N2

Computed at

2023-08-26 02:49:39.459044

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: agm006124121).

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 agm006124121
data_agm006124121
_cell_length_a     6.54189
_cell_length_b     6.54189
_cell_length_c     6.54189
_cell_angle_alpha  99.08014
_cell_angle_beta   99.08014
_cell_angle_gamma  99.08013
_cell_volume       268.15968
_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 0.13558 0.29067 0.59800 1.00000
  Pa2 Pa 0.70933 0.40200 0.86442 1.00000
  Pa3 Pa 0.40200 0.86442 0.70933 1.00000
  Pa4 Pa 0.86442 0.70933 0.40200 1.00000
  Pa5 Pa 0.29067 0.59800 0.13558 1.00000
  Pa6 Pa 0.59800 0.13558 0.29067 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  N1 N 0.43558 0.17479 0.59754 1.00000
  N2 N 0.17479 0.59754 0.43558 1.00000
  N3 N 0.59754 0.43558 0.17479 1.00000
  N4 N 0.56442 0.82521 0.40246 1.00000
  N5 N 0.82521 0.40246 0.56442 1.00000
  N6 N 0.40246 0.56442 0.82521 1.00000
  N7 N 0.04814 0.93791 0.69782 1.00000
  N8 N 0.30218 0.95186 0.06209 1.00000
  N9 N 0.06209 0.30218 0.95186 1.00000
  N10 N 0.95186 0.06209 0.30218 1.00000
  N11 N 0.69782 0.04814 0.93791 1.00000
  N12 N 0.93791 0.69782 0.04814 1.00000
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