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La2Nd3ThN6

Alexandria ALEX

Alex-ID: agm034768407 · Space group: C2/m (#12)

Basic Information

Formula
La2Nd3ThN6
Alex-ID
agm034768407
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
212.61
ų
Cell a
8.2355
Å
Cell b
8.2355
Å
Cell c
7.3790
Å
α angle
77.14
°
β angle
77.14
°
γ angle
25.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd3ThN6
La
2.00 · 16.7%
Nd
3.00 · 25.0%
Th
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-1.6040
eV/atom
Corrected total energy
-98.5574
eV
Raw total energy
-98.5573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

La5ThN6 Nd5ThN6

Computed at

2024-08-25 00:05:29.964532

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: agm034768407).

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 agm034768407
data_agm034768407
_cell_length_a     8.23548
_cell_length_b     8.23548
_cell_length_c     7.37896
_cell_angle_alpha  77.13770
_cell_angle_beta   77.13770
_cell_angle_gamma  25.87146
_cell_volume       212.60669
_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 0.16722 0.16722 0.16492 1.00000
  La2 La 0.83278 0.83278 0.83508 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.16670 0.16670 0.66777 1.00000
  Nd3 Nd 0.83330 0.83330 0.33223 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  N1 N 0.66017 0.66017 0.42397 1.00000
  N2 N 0.33540 0.33540 0.08595 1.00000
  N3 N 0.33983 0.33983 0.57603 1.00000
  N4 N 0.00170 0.00170 0.73721 1.00000
  N5 N 0.99830 0.99830 0.26279 1.00000
  N6 N 0.66460 0.66460 0.91405 1.00000
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