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Pa5(TaN6)2

Alexandria ALEX

Alex-ID: agm005651992 · Space group: C2/m (#12)

Basic Information

Formula
Pa5(TaN6)2
Alex-ID
agm005651992
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.96
ų
Cell a
6.0287
Å
Cell b
6.9302
Å
Cell c
7.3870
Å
α angle
105.14
°
β angle
90.00
°
γ angle
115.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa5(TaN6)2
Pa
5.00 · 26.3%
Ta
2.00 · 10.5%
N
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0599
eV/atom
Formation energy
-1.6726
eV/atom
Corrected total energy
-198.4079
eV
Raw total energy
-198.4078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

Ta3N5 Pa7N12 N2

Computed at

2023-06-26 01:53:59.844252

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: agm005651992).

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 agm005651992
data_agm005651992
_cell_length_a     6.02870
_cell_length_b     6.93020
_cell_length_c     7.38698
_cell_angle_alpha  105.14085
_cell_angle_beta   90.00000
_cell_angle_gamma  115.78268
_cell_volume       265.95660
_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 0.30902 0.61803 0.64672 1.00000
  Pa2 Pa 0.30776 0.61552 0.15992 1.00000
  Pa3 Pa 0.00000 0.00000 0.50000 1.00000
  Pa4 Pa 0.69224 0.38448 0.84008 1.00000
  Pa5 Pa 0.69098 0.38197 0.35328 1.00000
  Ta1 Ta 0.76099 0.00000 0.00000 1.00000
  Ta2 Ta 0.23901 0.00000 0.00000 1.00000
  N1 N 0.99745 0.99490 0.19254 1.00000
  N2 N 0.10257 0.65536 0.90922 1.00000
  N3 N 0.55279 0.65536 0.90922 1.00000
  N4 N 0.09103 0.68972 0.42729 1.00000
  N5 N 0.59869 0.68972 0.42729 1.00000
  N6 N 0.50306 0.00612 0.80400 1.00000
  N7 N 0.49694 0.99388 0.19600 1.00000
  N8 N 0.90897 0.31028 0.57271 1.00000
  N9 N 0.40131 0.31028 0.57271 1.00000
  N10 N 0.89743 0.34464 0.09078 1.00000
  N11 N 0.44721 0.34464 0.09078 1.00000
  N12 N 0.00255 0.00510 0.80746 1.00000
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