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PaTaN2

Alexandria ALEX

Alex-ID: agm005803103 · Space group: Pnma (#62)

Basic Information

Formula
PaTaN2
Alex-ID
agm005803103
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
208.14
ų
Cell a
3.2957
Å
Cell b
5.7029
Å
Cell c
11.0743
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTaN2
Pa
4.00 · 25.0%
Ta
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6308
eV/atom
Corrected total energy
-175.1180
eV
Raw total energy
-175.1180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
7.0820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7608_spg62

Decomposition

PaTaN2

Computed at

2023-07-13 03:19:55.172629

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: agm005803103).

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 agm005803103
data_agm005803103
_cell_length_a     3.29574
_cell_length_b     5.70287
_cell_length_c     11.07431
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       208.14368
_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 0.75000 0.07637 0.14427 1.00000
  Pa2 Pa 0.25000 0.92363 0.85573 1.00000
  Pa3 Pa 0.75000 0.57637 0.35573 1.00000
  Pa4 Pa 0.25000 0.42363 0.64427 1.00000
  Ta1 Ta 0.25000 0.57421 0.09994 1.00000
  Ta2 Ta 0.25000 0.07421 0.40006 1.00000
  Ta3 Ta 0.75000 0.42579 0.90006 1.00000
  Ta4 Ta 0.75000 0.92579 0.59994 1.00000
  N1 N 0.75000 0.25822 0.49514 1.00000
  N2 N 0.25000 0.74178 0.50486 1.00000
  N3 N 0.75000 0.75822 0.00486 1.00000
  N4 N 0.25000 0.24178 0.99514 1.00000
  N5 N 0.75000 0.16405 0.75399 1.00000
  N6 N 0.25000 0.33595 0.25399 1.00000
  N7 N 0.75000 0.66405 0.74601 1.00000
  N8 N 0.25000 0.83595 0.24601 1.00000
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