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La4ThN5

Alexandria ALEX

Alex-ID: agm003653285 · Space group: I4/mmm (#139)

Basic Information

Formula
La4ThN5
Alex-ID
agm003653285
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
183.73
ų
Cell a
3.7196
Å
Cell b
3.7196
Å
Cell c
13.5373
Å
α angle
97.90
°
β angle
97.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4ThN5
La
4.00 · 40.0%
Th
1.00 · 10.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-1.5928
eV/atom
Corrected total energy
-82.8225
eV
Raw total energy
-82.8225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_28_spg139

Decomposition

La3ThN4 La5ThN6

Computed at

2022-04-07 15:21:01.206342

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: agm003653285).

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 agm003653285
data_agm003653285
_cell_length_a     3.71962
_cell_length_b     3.71962
_cell_length_c     13.53726
_cell_angle_alpha  97.89652
_cell_angle_beta   97.89652
_cell_angle_gamma  90.00000
_cell_volume       183.72627
_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 0.39887 0.39887 0.79775 1.00000
  La2 La 0.79836 0.79836 0.59673 1.00000
  La3 La 0.20164 0.20164 0.40327 1.00000
  La4 La 0.60113 0.60113 0.20225 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  N1 N 0.09145 0.09145 0.18291 1.00000
  N2 N 0.50000 0.50000 0.00000 1.00000
  N3 N 0.90855 0.90855 0.81709 1.00000
  N4 N 0.30053 0.30053 0.60106 1.00000
  N5 N 0.69947 0.69947 0.39894 1.00000
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