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La2ThN4

Alexandria ALEX

Alex-ID: agm003462529 · Space group: I-42d (#122)

Basic Information

Formula
La2ThN4
Alex-ID
agm003462529
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
225.77
ų
Cell a
6.6565
Å
Cell b
6.6565
Å
Cell c
6.6565
Å
α angle
107.06
°
β angle
114.40
°
γ angle
107.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2ThN4
La
4.00 · 28.6%
Th
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3326
eV/atom
Formation energy
-1.1857
eV/atom
Corrected total energy
-114.7737
eV
Raw total energy
-114.7737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9171
Total magnetisation
3.4157
μB

Additional Information

Prototype ID

AB2C4_907_spg5

Decomposition

LaN2 Th3N4 LaN

Computed at

2022-05-02 13:15:37.440391

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: agm003462529).

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 agm003462529
data_agm003462529
_cell_length_a     6.65646
_cell_length_b     6.65646
_cell_length_c     6.65646
_cell_angle_alpha  107.06447
_cell_angle_beta   114.40003
_cell_angle_gamma  107.06447
_cell_volume       225.77223
_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 0.87500 0.11256 0.48756 1.00000
  La2 La 0.51244 0.38744 0.62500 1.00000
  La3 La 0.37500 0.88744 0.76244 1.00000
  La4 La 0.23756 0.61256 0.12500 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.75000 0.50000 0.25000 1.00000
  N1 N 0.09689 0.88186 0.35082 1.00000
  N2 N 0.64918 0.74607 0.53104 1.00000
  N3 N 0.96503 0.61814 0.71896 1.00000
  N4 N 0.28104 0.24607 0.89918 1.00000
  N5 N 0.65311 0.75393 0.03497 1.00000
  N6 N 0.78497 0.25393 0.90311 1.00000
  N7 N 0.46896 0.11814 0.21503 1.00000
  N8 N 0.10082 0.38186 0.34689 1.00000
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