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CeTh4N5

Alexandria ALEX

Alex-ID: agm063785702 · Space group: I4/mmm (#139)

Basic Information

Formula
CeTh4N5
Alex-ID
agm063785702
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
171.21
ų
Cell a
13.1341
Å
Cell b
13.1341
Å
Cell c
13.1341
Å
α angle
164.04
°
β angle
164.04
°
γ angle
22.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTh4N5
Ce
1.00 · 10.0%
Th
4.00 · 40.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-1.7525
eV/atom
Corrected total energy
-92.9112
eV
Raw total energy
-92.9112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9960
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB4C5_28_spg139

Decomposition

CeTh5N6 CeTh2N3

Computed at

2025-02-02 12:37:50

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: agm063785702).

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 agm063785702
data_agm063785702
_cell_length_a     13.13406
_cell_length_b     13.13406
_cell_length_c     13.13406
_cell_angle_alpha  164.04270
_cell_angle_beta   164.04270
_cell_angle_gamma  22.64119
_cell_volume       171.20996
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.40212 0.40212 0.00000 1.00000
  Th2 Th 0.80071 0.80071 0.00000 1.00000
  Th3 Th 0.19929 0.19929 0.00000 1.00000
  Th4 Th 0.59788 0.59788 0.00000 1.00000
  N1 N 0.09902 0.09902 0.00000 1.00000
  N2 N 0.50000 0.50000 0.00000 1.00000
  N3 N 0.90098 0.90098 0.00000 1.00000
  N4 N 0.29995 0.29995 0.00000 1.00000
  N5 N 0.70005 0.70005 0.00000 1.00000
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