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Li3Pu(TcN3)2

Alexandria ALEX

Alex-ID: agm040666602 · Space group: C2/m (#12)

Basic Information

Formula
Li3Pu(TcN3)2
Alex-ID
agm040666602
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.59
ų
Cell a
6.9674
Å
Cell b
6.9674
Å
Cell c
6.2565
Å
α angle
73.51
°
β angle
73.51
°
γ angle
25.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Pu(TcN3)2
Li
3.00 · 25.0%
Pu
1.00 · 8.3%
Tc
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0893
eV/atom
Formation energy
-0.6247
eV/atom
Corrected total energy
-96.0169
eV
Raw total energy
-96.0169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
6.4470
Total magnetisation
1.8822
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Li2Pu(TcN2)3 Pu3TcN6 LiN3 Li5TcN4

Computed at

2024-08-08 01:12:39.203252

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: agm040666602).

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 agm040666602
data_agm040666602
_cell_length_a     6.96743
_cell_length_b     6.96743
_cell_length_c     6.25653
_cell_angle_alpha  73.50990
_cell_angle_beta   73.50990
_cell_angle_gamma  25.38874
_cell_volume       124.58975
_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 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.17256 0.17256 0.15886 1.00000
  Li3 Li 0.82744 0.82744 0.84114 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Tc1 Tc 0.17972 0.17972 0.63359 1.00000
  Tc2 Tc 0.82028 0.82028 0.36641 1.00000
  N1 N 0.66217 0.66217 0.88667 1.00000
  N2 N 0.33311 0.33311 0.58581 1.00000
  N3 N 0.33783 0.33783 0.11333 1.00000
  N4 N 0.99032 0.99032 0.24037 1.00000
  N5 N 0.00968 0.00968 0.75963 1.00000
  N6 N 0.66689 0.66689 0.41419 1.00000
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