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Li12TcN6

Alexandria ALEX

Alex-ID: agm006126154 · Space group: R-3 (#148)

Basic Information

Formula
Li12TcN6
Alex-ID
agm006126154
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
188.53
ų
Cell a
6.5560
Å
Cell b
6.5560
Å
Cell c
6.5560
Å
α angle
112.52
°
β angle
112.52
°
γ angle
112.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li12TcN6
Li
12.00 · 63.2%
Tc
1.00 · 5.3%
N
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1658
eV/atom
Formation energy
-0.4212
eV/atom
Corrected total energy
-89.0497
eV
Raw total energy
-89.0497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9664
Total magnetisation
1.0166
μB

Additional Information

Prototype ID

AB6C12_248_spg148

Decomposition

Li6TcN4 Li3N

Computed at

2023-08-25 22:26:58.862197

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: agm006126154).

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 agm006126154
data_agm006126154
_cell_length_a     6.55600
_cell_length_b     6.55600
_cell_length_c     6.55600
_cell_angle_alpha  112.51820
_cell_angle_beta   112.51821
_cell_angle_gamma  112.51821
_cell_volume       188.53126
_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
  Li1 Li 0.41377 0.20248 0.51966 1.00000
  Li2 Li 0.20248 0.51966 0.41377 1.00000
  Li3 Li 0.51966 0.41377 0.20248 1.00000
  Li4 Li 0.58623 0.79752 0.48034 1.00000
  Li5 Li 0.79752 0.48034 0.58623 1.00000
  Li6 Li 0.48034 0.58623 0.79752 1.00000
  Li7 Li 0.29524 0.92270 0.81010 1.00000
  Li8 Li 0.18990 0.70476 0.07730 1.00000
  Li9 Li 0.07730 0.18990 0.70476 1.00000
  Li10 Li 0.70476 0.07730 0.18990 1.00000
  Li11 Li 0.81010 0.29524 0.92270 1.00000
  Li12 Li 0.92270 0.81010 0.29524 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  N1 N 0.08621 0.19229 0.40049 1.00000
  N2 N 0.80771 0.59951 0.91379 1.00000
  N3 N 0.59951 0.91379 0.80771 1.00000
  N4 N 0.91379 0.80771 0.59951 1.00000
  N5 N 0.19229 0.40049 0.08621 1.00000
  N6 N 0.40049 0.08621 0.19229 1.00000
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