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PaTa7N8

Alexandria ALEX

Alex-ID: agm048485345 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
PaTa7N8
Alex-ID
agm048485345
Elements
3
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
181.10
ų
Cell a
6.3507
Å
Cell b
6.3507
Å
Cell c
6.3507
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTa7N8
Pa
1.00 · 6.3%
Ta
7.00 · 43.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2742
eV/atom
Formation energy
-1.1601
eV/atom
Corrected total energy
-174.6487
eV
Raw total energy
-174.6487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C8_4_spg225

Decomposition

PaTaN2 TaN

Computed at

2024-10-15 07:40:27.845457

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: agm048485345).

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 agm048485345
data_agm048485345
_cell_length_a     6.35067
_cell_length_b     6.35067
_cell_length_c     6.35067
_cell_angle_alpha  59.99754
_cell_angle_beta   59.99754
_cell_angle_gamma  59.99754
_cell_volume       181.10016
_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 0.00000 0.00000 1.00000
  Ta1 Ta 0.50000 0.50000 0.50000 1.00000
  Ta2 Ta 0.50000 0.00000 0.00000 1.00000
  Ta3 Ta 0.00000 0.00000 0.50000 1.00000
  Ta4 Ta 0.00000 0.50000 0.00000 1.00000
  Ta5 Ta 0.50000 0.50000 0.00000 1.00000
  Ta6 Ta 0.50000 0.00000 0.50000 1.00000
  Ta7 Ta 0.00000 0.50000 0.50000 1.00000
  N1 N 0.73735 0.26263 0.73735 1.00000
  N2 N 0.73735 0.73735 0.26263 1.00000
  N3 N 0.75001 0.75001 0.75001 1.00000
  N4 N 0.26263 0.73735 0.73735 1.00000
  N5 N 0.73737 0.26265 0.26265 1.00000
  N6 N 0.24999 0.24999 0.24999 1.00000
  N7 N 0.26265 0.26265 0.73737 1.00000
  N8 N 0.26265 0.73737 0.26265 1.00000
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