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K3(TcN2)2

Alexandria ALEX

Alex-ID: agm005642671 · Space group: Imma (#74)

Basic Information

Formula
K3(TcN2)2
Alex-ID
agm005642671
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
417.17
ų
Cell a
6.1462
Å
Cell b
8.2856
Å
Cell c
9.6806
Å
α angle
115.34
°
β angle
108.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(TcN2)2
K
6.00 · 33.3%
Tc
4.00 · 22.2%
N
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0602
eV/atom
Formation energy
-0.3152
eV/atom
Corrected total energy
-117.3711
eV
Raw total energy
-117.3711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0328
eV
DOS at Fermi level
4.2329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_15_spg74

Decomposition

Tc3N K3TcN3 KN3

Computed at

2023-06-27 21:16:58.722499

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: agm005642671).

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 agm005642671
data_agm005642671
_cell_length_a     6.14618
_cell_length_b     8.28561
_cell_length_c     9.68058
_cell_angle_alpha  115.33751
_cell_angle_beta   108.50870
_cell_angle_gamma  90.00000
_cell_volume       417.17075
_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 0.10321 0.53541 0.20642 1.00000
  K2 K 0.39679 0.82898 0.79358 1.00000
  K3 K 0.89679 0.46459 0.79358 1.00000
  K4 K 0.60321 0.17102 0.20642 1.00000
  K5 K 0.75000 0.75885 0.50000 1.00000
  K6 K 0.25000 0.24115 0.50000 1.00000
  Tc1 Tc 0.46027 0.32600 0.92054 1.00000
  Tc2 Tc 0.03973 0.90546 0.07946 1.00000
  Tc3 Tc 0.53973 0.67400 0.07946 1.00000
  Tc4 Tc 0.96027 0.09454 0.92054 1.00000
  N1 N 0.57688 0.48672 0.15377 1.00000
  N2 N 0.92312 0.83295 0.84623 1.00000
  N3 N 0.42312 0.51328 0.84623 1.00000
  N4 N 0.07688 0.16705 0.15377 1.00000
  N5 N 0.18260 0.18260 0.86519 1.00000
  N6 N 0.31740 0.81740 0.13481 1.00000
  N7 N 0.81740 0.81740 0.13481 1.00000
  N8 N 0.68260 0.18260 0.86519 1.00000
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