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Li2Th(MoN2)3

Alexandria ALEX

Alex-ID: agm041240941 · Space group: C2/m (#12)

Basic Information

Formula
Li2Th(MoN2)3
Alex-ID
agm041240941
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.01
ų
Cell a
5.3306
Å
Cell b
5.3306
Å
Cell c
5.7261
Å
α angle
82.18
°
β angle
82.18
°
γ angle
121.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Th(MoN2)3
Li
2.00 · 16.7%
Th
1.00 · 8.3%
Mo
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9550
eV/atom
Corrected total energy
-102.9179
eV
Raw total energy
-102.9179
eV

Electronic Structure

Indirect band gap
0.0126
eV
Direct band gap
0.0126
eV
DOS at Fermi level
1.1067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Li2Th(MoN2)3

Computed at

2024-10-15 11:11:04.307649

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: agm041240941).

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 agm041240941
data_agm041240941
_cell_length_a     5.33056
_cell_length_b     5.33056
_cell_length_c     5.72608
_cell_angle_alpha  82.17749
_cell_angle_beta   82.17749
_cell_angle_gamma  121.01298
_cell_volume       134.01244
_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 0.66876 0.33124 0.00000 1.00000
  Li2 Li 0.33124 0.66876 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.81062 0.18938 0.50000 1.00000
  Mo2 Mo 0.18938 0.81062 0.50000 1.00000
  Mo3 Mo 0.50000 0.50000 0.50000 1.00000
  N1 N 0.55836 0.90227 0.26536 1.00000
  N2 N 0.75823 0.75823 0.70448 1.00000
  N3 N 0.44164 0.09773 0.73464 1.00000
  N4 N 0.90227 0.55836 0.26536 1.00000
  N5 N 0.24177 0.24177 0.29552 1.00000
  N6 N 0.09773 0.44164 0.73464 1.00000
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