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Ce3Th2N4

Alexandria ALEX

Alex-ID: agm005690747 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Th2N4
Alex-ID
agm005690747
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
165.05
ų
Cell a
3.5984
Å
Cell b
6.2494
Å
Cell c
8.0242
Å
α angle
75.53
°
β angle
77.04
°
γ angle
73.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Th2N4
Ce
3.00 · 33.3%
Th
2.00 · 22.2%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0724
eV/atom
Formation energy
-1.4700
eV/atom
Corrected total energy
-77.6866
eV
Raw total energy
-77.6865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
11.8056
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

Ce2ThN3 CeTh2N3 Ce

Computed at

2023-06-27 19:00:21.886304

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: agm005690747).

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 agm005690747
data_agm005690747
_cell_length_a     3.59842
_cell_length_b     6.24938
_cell_length_c     8.02417
_cell_angle_alpha  75.52648
_cell_angle_beta   77.04277
_cell_angle_gamma  73.26760
_cell_volume       165.05073
_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
  Ce2 Ce 0.20539 0.39685 0.19238 1.00000
  Ce3 Ce 0.79461 0.60315 0.80762 1.00000
  Th1 Th 0.60001 0.19079 0.60919 1.00000
  Th2 Th 0.39999 0.80921 0.39081 1.00000
  N1 N 0.80025 0.09557 0.30394 1.00000
  N2 N 0.19975 0.90443 0.69606 1.00000
  N3 N 0.39553 0.30426 0.90467 1.00000
  N4 N 0.60447 0.69574 0.09533 1.00000
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