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K2Pa2TcN6

Alexandria ALEX

Alex-ID: agm004588198 · Space group: C2/m (#12)

Basic Information

Formula
K2Pa2TcN6
Alex-ID
agm004588198
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.79
ų
Cell a
5.8477
Å
Cell b
5.8477
Å
Cell c
6.7137
Å
α angle
96.85
°
β angle
96.85
°
γ angle
119.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Pa2TcN6
K
2.00 · 18.2%
Pa
2.00 · 18.2%
Tc
1.00 · 9.1%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2323
eV/atom
Formation energy
-0.9122
eV/atom
Corrected total energy
-89.3170
eV
Raw total energy
-89.3170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0778
eV
DOS at Fermi level
3.8891
Total magnetisation
0.5240
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

K3TcN3 KN3 Pa7N12 Tc3N

Computed at

2022-06-24 06:27:10.582015

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: agm004588198).

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 agm004588198
data_agm004588198
_cell_length_a     5.84771
_cell_length_b     5.84771
_cell_length_c     6.71365
_cell_angle_alpha  96.85440
_cell_angle_beta   96.85440
_cell_angle_gamma  119.66122
_cell_volume       193.78859
_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
  K1 K 0.84362 0.15638 0.00000 1.00000
  K2 K 0.15638 0.84362 0.00000 1.00000
  Pa1 Pa 0.33483 0.66517 0.50000 1.00000
  Pa2 Pa 0.66517 0.33483 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  N1 N 0.74434 0.74434 0.65944 1.00000
  N2 N 0.04130 0.35860 0.65689 1.00000
  N3 N 0.25566 0.25566 0.34056 1.00000
  N4 N 0.35860 0.04130 0.65689 1.00000
  N5 N 0.95870 0.64140 0.34311 1.00000
  N6 N 0.64140 0.95870 0.34311 1.00000
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