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K2La(TcN3)2

Alexandria ALEX

Alex-ID: agm004579005 · Space group: C2/m (#12)

Basic Information

Formula
K2La(TcN3)2
Alex-ID
agm004579005
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.09
ų
Cell a
6.3472
Å
Cell b
6.3574
Å
Cell c
7.5432
Å
α angle
117.86
°
β angle
90.00
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2La(TcN3)2
K
2.00 · 18.2%
La
1.00 · 9.1%
Tc
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2353
eV/atom
Formation energy
-0.4122
eV/atom
Corrected total energy
-80.1127
eV
Raw total energy
-80.1127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0347
eV
DOS at Fermi level
4.2000
Total magnetisation
1.0303
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

KN3 Tc3N K3TcN3 LaTcN2

Computed at

2022-06-24 07:01:50.296398

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: agm004579005).

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 agm004579005
data_agm004579005
_cell_length_a     6.34724
_cell_length_b     6.35741
_cell_length_c     7.54322
_cell_angle_alpha  117.86458
_cell_angle_beta   90.00000
_cell_angle_gamma  119.94710
_cell_volume       222.08633
_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 0.70714 0.41429 0.17868 1.00000
  K2 K 0.29286 0.58571 0.82132 1.00000
  La1 La 0.50000 0.00000 0.50000 1.00000
  Tc1 Tc 0.95968 0.91937 0.79576 1.00000
  Tc2 Tc 0.04032 0.08063 0.20424 1.00000
  N1 N 0.76874 0.53747 0.65096 1.00000
  N2 N 0.19774 0.92629 0.23053 1.00000
  N3 N 0.27145 0.07371 0.76947 1.00000
  N4 N 0.80226 0.07371 0.76947 1.00000
  N5 N 0.72855 0.92629 0.23053 1.00000
  N6 N 0.23126 0.46253 0.34904 1.00000
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