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Ce3ThN4

Alexandria ALEX

Alex-ID: agm078043176 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ce3ThN4
Alex-ID
agm078043176
Elements
3
Sites
16
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
263.25
ų
Cell a
10.7856
Å
Cell b
10.7856
Å
Cell c
10.7856
Å
α angle
152.71
°
β angle
152.71
°
γ angle
38.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3ThN4
Ce
6.00 · 37.5%
Th
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-1.7144
eV/atom
Corrected total energy
-141.4974
eV
Raw total energy
-141.4974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
18.5589
Total magnetisation
0.0690
μB

Additional Information

Prototype ID

AB3C4_2209_spg139

Decomposition

Ce5ThN6 Ce2ThN3

Computed at

2025-01-09 19:56:42

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: agm078043176).

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 agm078043176
data_agm078043176
_cell_length_a     10.78559
_cell_length_b     10.78559
_cell_length_c     10.78559
_cell_angle_alpha  152.71271
_cell_angle_beta   152.71271
_cell_angle_gamma  38.97342
_cell_volume       263.24841
_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 0.50000 0.00000 0.50000 1.00000
  Ce2 Ce 0.25000 0.75000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Ce4 Ce 0.75000 0.25000 0.50000 1.00000
  Ce5 Ce 0.12499 0.12499 0.00000 1.00000
  Ce6 Ce 0.87501 0.87501 0.00000 1.00000
  Th1 Th 0.62511 0.62511 0.00000 1.00000
  Th2 Th 0.37489 0.37489 0.00000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.24931 0.24931 0.00000 1.00000
  N3 N 0.00000 0.00000 0.00000 1.00000
  N4 N 0.75069 0.75069 0.00000 1.00000
  N5 N 0.12499 0.62499 0.50000 1.00000
  N6 N 0.87501 0.37501 0.50000 1.00000
  N7 N 0.62499 0.12499 0.50000 1.00000
  N8 N 0.37501 0.87501 0.50000 1.00000
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