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K5Tc2N5

Alexandria ALEX

Alex-ID: agm005662477 · Space group: P-1 (#2)

Basic Information

Formula
K5Tc2N5
Alex-ID
agm005662477
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
254.71
ų
Cell a
3.4328
Å
Cell b
7.7506
Å
Cell c
13.3446
Å
α angle
47.22
°
β angle
83.06
°
γ angle
77.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Tc2N5
K
5.00 · 41.7%
Tc
2.00 · 16.7%
N
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2235
eV/atom
Formation energy
-0.1670
eV/atom
Corrected total energy
-68.0093
eV
Raw total energy
-68.0093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
4.2067
Total magnetisation
0.0643
μB

Additional Information

Prototype ID

A2B5C5_81_spg12

Decomposition

K3TcN3 Tc

Computed at

2023-06-19 06:02:21.653486

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: agm005662477).

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 agm005662477
data_agm005662477
_cell_length_a     3.43283
_cell_length_b     7.75064
_cell_length_c     13.34460
_cell_angle_alpha  47.22029
_cell_angle_beta   83.05890
_cell_angle_gamma  77.91299
_cell_volume       254.70943
_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 0.50000 0.50000 0.50000 1.00000
  K2 K 0.37429 0.22778 0.03829 1.00000
  K3 K 0.24248 0.17277 0.31416 1.00000
  K4 K 0.75752 0.82723 0.68584 1.00000
  K5 K 0.62571 0.77222 0.96171 1.00000
  Tc1 Tc 0.97076 0.25431 0.80714 1.00000
  Tc2 Tc 0.02924 0.74569 0.19286 1.00000
  N1 N 0.93550 0.86900 0.26825 1.00000
  N2 N 0.40873 0.43118 0.76082 1.00000
  N3 N 0.59127 0.56882 0.23918 1.00000
  N4 N 0.06450 0.13100 0.73175 1.00000
  N5 N 0.00000 0.00000 0.00000 1.00000
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