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La5ThN6

Alexandria ALEX

Alex-ID: agm034396099 · Space group: C2/m (#12)

Basic Information

Formula
La5ThN6
Alex-ID
agm034396099
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.99
ų
Cell a
8.3530
Å
Cell b
8.3530
Å
Cell c
7.4727
Å
α angle
77.09
°
β angle
77.09
°
γ angle
25.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5ThN6
La
5.00 · 41.7%
Th
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-1.5881
eV/atom
Corrected total energy
-98.8314
eV
Raw total energy
-98.8314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

La5ThN6

Computed at

2024-11-08 02:01:00.755773

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: agm034396099).

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 agm034396099
data_agm034396099
_cell_length_a     8.35302
_cell_length_b     8.35302
_cell_length_c     7.47274
_cell_angle_alpha  77.09163
_cell_angle_beta   77.09163
_cell_angle_gamma  25.81243
_cell_volume       220.98666
_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
  La1 La 0.50000 0.50000 0.50000 1.00000
  La2 La 0.16635 0.16635 0.16759 1.00000
  La3 La 0.83365 0.83365 0.83241 1.00000
  La4 La 0.16669 0.16669 0.66562 1.00000
  La5 La 0.83331 0.83331 0.33438 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  N1 N 0.65765 0.65765 0.92187 1.00000
  N2 N 0.33560 0.33560 0.58363 1.00000
  N3 N 0.34235 0.34235 0.07813 1.00000
  N4 N 0.00092 0.00092 0.23297 1.00000
  N5 N 0.99908 0.99908 0.76703 1.00000
  N6 N 0.66440 0.66440 0.41637 1.00000
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