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LiTh2Zr3N6

Alexandria ALEX

Alex-ID: agm004618367 · Space group: C2/m (#12)

Basic Information

Formula
LiTh2Zr3N6
Alex-ID
agm004618367
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.41
ų
Cell a
3.3640
Å
Cell b
6.9221
Å
Cell c
7.6117
Å
α angle
105.31
°
β angle
102.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTh2Zr3N6
Li
1.00 · 8.3%
Th
2.00 · 16.7%
Zr
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
-1.6762
eV/atom
Corrected total energy
-110.2317
eV
Raw total energy
-110.2317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3126
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

LiZr4N5 Li2ThN2 ThN Th3N4

Computed at

2022-06-27 19:57:51.390164

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: agm004618367).

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 agm004618367
data_agm004618367
_cell_length_a     3.36401
_cell_length_b     6.92205
_cell_length_c     7.61169
_cell_angle_alpha  105.31103
_cell_angle_beta   102.76642
_cell_angle_gamma  90.00000
_cell_volume       166.40653
_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 0.00000 0.00000 1.00000
  Th1 Th 0.83983 0.68118 0.67965 1.00000
  Th2 Th 0.16017 0.31882 0.32035 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.84140 0.16996 0.68281 1.00000
  Zr3 Zr 0.15860 0.83004 0.31719 1.00000
  N1 N 0.33137 0.93547 0.66274 1.00000
  N2 N 0.65951 0.59948 0.31901 1.00000
  N3 N 0.66863 0.06453 0.33726 1.00000
  N4 N 0.99533 0.26926 0.99067 1.00000
  N5 N 0.00467 0.73074 0.00933 1.00000
  N6 N 0.34049 0.40052 0.68099 1.00000
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