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Tb5Ce2N5

Alexandria ALEX

Alex-ID: agm005647594 · Space group: C2/m (#12)

Basic Information

Formula
Tb5Ce2N5
Alex-ID
agm005647594
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.19
ų
Cell a
3.3929
Å
Cell b
6.0921
Å
Cell c
12.4002
Å
α angle
106.48
°
β angle
90.00
°
γ angle
106.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Ce2N5
Tb
5.00 · 41.7%
Ce
2.00 · 16.7%
N
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2719
eV/atom
Formation energy
-1.2678
eV/atom
Corrected total energy
-90.0058
eV
Raw total energy
-90.0058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
13.0705
Total magnetisation
1.6359
μB

Additional Information

Prototype ID

A2B5C5_86_spg12

Decomposition

Ce TbN

Computed at

2023-06-19 05:06:49.561998

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: agm005647594).

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 agm005647594
data_agm005647594
_cell_length_a     3.39289
_cell_length_b     6.09206
_cell_length_c     12.40023
_cell_angle_alpha  106.47771
_cell_angle_beta   89.99996
_cell_angle_gamma  106.16882
_cell_volume       235.19117
_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
  Tb1 Tb 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.64982 0.29963 0.06036 1.00000
  Tb3 Tb 0.72246 0.44492 0.37851 1.00000
  Tb4 Tb 0.27754 0.55508 0.62149 1.00000
  Tb5 Tb 0.35018 0.70037 0.93964 1.00000
  Ce1 Ce 0.05348 0.10695 0.79588 1.00000
  Ce2 Ce 0.94652 0.89305 0.20412 1.00000
  N1 N 0.12290 0.24579 0.44072 1.00000
  N2 N 0.67817 0.35634 0.88385 1.00000
  N3 N 0.32183 0.64366 0.11615 1.00000
  N4 N 0.87710 0.75421 0.55928 1.00000
  N5 N 0.00000 0.00000 0.00000 1.00000
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