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Ce4ThN5

Alexandria ALEX

Alex-ID: agm059458447 · Space group: Immm (#71)

Basic Information

Formula
Ce4ThN5
Alex-ID
agm059458447
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
163.75
ų
Cell a
9.4961
Å
Cell b
9.4961
Å
Cell c
9.4961
Å
α angle
158.18
°
β angle
148.98
°
γ angle
38.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4ThN5
Ce
4.00 · 40.0%
Th
1.00 · 10.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-1.7075
eV/atom
Corrected total energy
-87.9953
eV
Raw total energy
-87.9953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
11.8713
Total magnetisation
-0.0084
μB

Additional Information

Prototype ID

AB4C5_203_spg12

Decomposition

Ce5ThN6 Ce2ThN3

Computed at

2025-01-02 19:38:31

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: agm059458447).

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 agm059458447
data_agm059458447
_cell_length_a     9.49609
_cell_length_b     9.49609
_cell_length_c     9.49609
_cell_angle_alpha  158.18297
_cell_angle_beta   148.98481
_cell_angle_gamma  38.24175
_cell_volume       163.74566
_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 0.89834 0.89834 0.00000 1.00000
  Ce2 Ce 0.29911 0.29911 0.00000 1.00000
  Ce3 Ce 0.70089 0.70089 0.00000 1.00000
  Ce4 Ce 0.10166 0.10166 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  N1 N 0.60074 0.10074 0.50000 1.00000
  N2 N 0.80011 0.30011 0.50000 1.00000
  N3 N 0.19989 0.69989 0.50000 1.00000
  N4 N 0.00000 0.50000 0.50000 1.00000
  N5 N 0.39926 0.89926 0.50000 1.00000
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