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Pa2AsN3

Alexandria ALEX

Alex-ID: agm005809017 · Space group: C2/m (#12)

Basic Information

Formula
Pa2AsN3
Alex-ID
agm005809017
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.22
ų
Cell a
3.8806
Å
Cell b
6.6484
Å
Cell c
9.1198
Å
α angle
118.89
°
β angle
90.00
°
γ angle
106.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2AsN3
Pa
4.00 · 33.3%
As
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0640
eV/atom
Formation energy
-1.6293
eV/atom
Corrected total energy
-114.5605
eV
Raw total energy
-114.5605
eV

Electronic Structure

Indirect band gap
0.2086
eV
Direct band gap
0.2086
eV
DOS at Fermi level
0.2274
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1259_spg12

Decomposition

Pa3AsN4 Pa7N12 As

Computed at

2023-08-23 19:41:42.308074

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: agm005809017).

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 agm005809017
data_agm005809017
_cell_length_a     3.88064
_cell_length_b     6.64844
_cell_length_c     9.11976
_cell_angle_alpha  118.89144
_cell_angle_beta   90.00000
_cell_angle_gamma  106.96848
_cell_volume       194.22476
_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 0.52380 0.04761 0.78740 1.00000
  Pa2 Pa 0.47620 0.95239 0.21260 1.00000
  Pa3 Pa 0.82644 0.65288 0.40322 1.00000
  Pa4 Pa 0.17356 0.34712 0.59678 1.00000
  As1 As 0.86911 0.73823 0.89544 1.00000
  As2 As 0.13089 0.26177 0.10456 1.00000
  N1 N 0.34129 0.68258 0.55725 1.00000
  N2 N 0.01474 0.02948 0.65804 1.00000
  N3 N 0.69364 0.38727 0.77367 1.00000
  N4 N 0.30636 0.61273 0.22633 1.00000
  N5 N 0.98526 0.97052 0.34196 1.00000
  N6 N 0.65871 0.31742 0.44275 1.00000
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