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LiPaTcN3

Alexandria ALEX

Alex-ID: agm005037166 · Space group: P2_1/m (#11)

Basic Information

Formula
LiPaTcN3
Alex-ID
agm005037166
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
135.61
ų
Cell a
3.3043
Å
Cell b
5.6885
Å
Cell c
7.8704
Å
α angle
113.56
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPaTcN3
Li
2.00 · 16.7%
Pa
2.00 · 16.7%
Tc
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1093
eV/atom
Formation energy
-1.0466
eV/atom
Corrected total energy
-103.8306
eV
Raw total energy
-103.8306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2147
eV
DOS at Fermi level
4.2926
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

ABCD3_377_spg11

Decomposition

LiN3 Tc2N Pa7N12 Li5TcN4

Computed at

2022-07-25 17:08:58.767982

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: agm005037166).

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 agm005037166
data_agm005037166
_cell_length_a     3.30431
_cell_length_b     5.68850
_cell_length_c     7.87043
_cell_angle_alpha  113.55874
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       135.60660
_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 0.25000 0.67646 0.08488 1.00000
  Li2 Li 0.75000 0.32354 0.91512 1.00000
  Pa1 Pa 0.75000 0.74851 0.76460 1.00000
  Pa2 Pa 0.25000 0.25149 0.23540 1.00000
  Tc1 Tc 0.25000 0.15022 0.62188 1.00000
  Tc2 Tc 0.75000 0.84978 0.37812 1.00000
  N1 N 0.25000 0.74880 0.50805 1.00000
  N2 N 0.75000 0.93748 0.13196 1.00000
  N3 N 0.75000 0.47879 0.18246 1.00000
  N4 N 0.75000 0.25120 0.49195 1.00000
  N5 N 0.25000 0.52121 0.81754 1.00000
  N6 N 0.25000 0.06252 0.86804 1.00000
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