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Ce2Th3N4

Alexandria ALEX

Alex-ID: agm005690753 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Th3N4
Alex-ID
agm005690753
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.91
ų
Cell a
3.6185
Å
Cell b
6.3343
Å
Cell c
8.0489
Å
α angle
75.65
°
β angle
77.01
°
γ angle
73.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Th3N4
Ce
2.00 · 22.2%
Th
3.00 · 33.3%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0696
eV/atom
Formation energy
-1.4880
eV/atom
Corrected total energy
-79.3371
eV
Raw total energy
-79.3371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0447
eV
DOS at Fermi level
10.6690
Total magnetisation
0.0025
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

CeTh5N6 CeTh2N3 Ce

Computed at

2023-06-27 18:55:19.703775

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: agm005690753).

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 agm005690753
data_agm005690753
_cell_length_a     3.61847
_cell_length_b     6.33431
_cell_length_c     8.04893
_cell_angle_alpha  75.65279
_cell_angle_beta   77.01007
_cell_angle_gamma  73.40381
_cell_volume       168.91362
_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 0.60706 0.17768 0.60820 1.00000
  Ce2 Ce 0.39294 0.82232 0.39180 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.19848 0.40197 0.20106 1.00000
  Th3 Th 0.80152 0.59803 0.79894 1.00000
  N1 N 0.79576 0.10498 0.30349 1.00000
  N2 N 0.20424 0.89502 0.69651 1.00000
  N3 N 0.39567 0.30441 0.90425 1.00000
  N4 N 0.60433 0.69559 0.09575 1.00000
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