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Pa2Bi(AsN)2

Alexandria ALEX

Alex-ID: agm004544191 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Pa2Bi(AsN)2
Alex-ID
agm004544191
Elements
4
Sites
7
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
156.52
ų
Cell a
3.7714
Å
Cell b
3.7714
Å
Cell c
12.7066
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Bi(AsN)2
Pa
2.00 · 28.6%
Bi
1.00 · 14.3%
As
2.00 · 28.6%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.4919
eV/atom
Formation energy
-0.8072
eV/atom
Corrected total energy
-53.7325
eV
Raw total energy
-53.7325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2450
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_366_spg164

Decomposition

Pa4As3N4 As Bi

Computed at

2022-06-22 21:14:26.085685

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: agm004544191).

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 agm004544191
data_agm004544191
_cell_length_a     3.77141
_cell_length_b     3.77141
_cell_length_c     12.70665
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       156.51992
_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 0.66667 0.33333 0.24371 1.00000
  Pa2 Pa 0.33333 0.66667 0.75629 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  As1 As 0.00000 0.00000 0.40933 1.00000
  As2 As 0.00000 0.00000 0.59067 1.00000
  N1 N 0.66667 0.33333 0.78037 1.00000
  N2 N 0.33333 0.66667 0.21963 1.00000
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