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Pa2Nb(AsN)2

Alexandria ALEX

Alex-ID: agm004545554 · Space group: C2/m (#12)

Basic Information

Formula
Pa2Nb(AsN)2
Alex-ID
agm004545554
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.45
ų
Cell a
3.8443
Å
Cell b
6.0581
Å
Cell c
6.3374
Å
α angle
66.23
°
β angle
72.34
°
γ angle
71.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Nb(AsN)2
Pa
2.00 · 28.6%
Nb
1.00 · 14.3%
As
2.00 · 28.6%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0583
eV/atom
Formation energy
-1.3735
eV/atom
Corrected total energy
-63.8856
eV
Raw total energy
-63.8856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6498
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_152_spg12

Decomposition

Pa4As3N4 PaNbAsN NbAs

Computed at

2022-06-22 21:16:02.411593

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: agm004545554).

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 agm004545554
data_agm004545554
_cell_length_a     3.84435
_cell_length_b     6.05812
_cell_length_c     6.33740
_cell_angle_alpha  66.22914
_cell_angle_beta   72.34371
_cell_angle_gamma  71.50095
_cell_volume       125.45069
_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 0.19542 0.34652 0.26264 1.00000
  Pa2 Pa 0.80458 0.65348 0.73736 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  As1 As 0.56358 0.19947 0.67336 1.00000
  As2 As 0.43642 0.80053 0.32664 1.00000
  N1 N 0.21152 0.66513 0.91182 1.00000
  N2 N 0.78848 0.33487 0.08818 1.00000
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