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Pa3Ta5N8

Alexandria ALEX

Alex-ID: agm009489398 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pa3Ta5N8
Alex-ID
agm009489398
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
195.76
ų
Cell a
6.5992
Å
Cell b
6.5992
Å
Cell c
6.5992
Å
α angle
58.40
°
β angle
58.40
°
γ angle
58.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Ta5N8
Pa
3.00 · 18.8%
Ta
5.00 · 31.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1604
eV/atom
Formation energy
-1.4049
eV/atom
Corrected total energy
-173.8575
eV
Raw total energy
-173.8575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_29_spg166

Decomposition

PaTaN2 TaN

Computed at

2024-10-22 18:13:56.996739

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: agm009489398).

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 agm009489398
data_agm009489398
_cell_length_a     6.59920
_cell_length_b     6.59920
_cell_length_c     6.59920
_cell_angle_alpha  58.39746
_cell_angle_beta   58.39746
_cell_angle_gamma  58.39746
_cell_volume       195.76245
_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 0.00000 0.50000 0.00000 1.00000
  Pa2 Pa 0.00000 0.00000 0.50000 1.00000
  Pa3 Pa 0.50000 0.00000 0.00000 1.00000
  Ta1 Ta 0.00000 0.50000 0.50000 1.00000
  Ta2 Ta 0.50000 0.50000 0.00000 1.00000
  Ta3 Ta 0.00000 0.00000 0.00000 1.00000
  Ta4 Ta 0.50000 0.00000 0.50000 1.00000
  Ta5 Ta 0.50000 0.50000 0.50000 1.00000
  N1 N 0.24780 0.24780 0.72782 1.00000
  N2 N 0.72782 0.24780 0.24780 1.00000
  N3 N 0.24780 0.72782 0.24780 1.00000
  N4 N 0.73770 0.73770 0.73770 1.00000
  N5 N 0.75220 0.75220 0.27218 1.00000
  N6 N 0.27218 0.75220 0.75220 1.00000
  N7 N 0.75220 0.27218 0.75220 1.00000
  N8 N 0.26230 0.26230 0.26230 1.00000
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