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Tb2CeN3

Alexandria ALEX

Alex-ID: agm005659975 · Space group: P-3m1 (#164)

Basic Information

Formula
Tb2CeN3
Alex-ID
agm005659975
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
185.19
ų
Cell a
3.5224
Å
Cell b
9.3093
Å
Cell c
6.1010
Å
α angle
109.12
°
β angle
90.00
°
γ angle
100.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2CeN3
Tb
4.00 · 33.3%
Ce
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-1.7957
eV/atom
Corrected total energy
-99.6600
eV
Raw total energy
-99.6600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
5.0351
Total magnetisation
0.6344
μB

Additional Information

Prototype ID

AB2C3_663_spg1

Decomposition

Tb5CeN6 CeN

Computed at

2023-08-29 18:03:00.411716

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: agm005659975).

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 agm005659975
data_agm005659975
_cell_length_a     3.52241
_cell_length_b     9.30930
_cell_length_c     6.10099
_cell_angle_alpha  109.12096
_cell_angle_beta   90.00000
_cell_angle_gamma  100.90539
_cell_volume       185.19331
_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 0.16913 0.33825 0.33565 1.00000
  Tb2 Tb 0.83087 0.66175 0.66435 1.00000
  Tb3 Tb 0.33087 0.66175 0.16432 1.00000
  Tb4 Tb 0.66913 0.33825 0.83568 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  N1 N 0.91742 0.83484 0.08405 1.00000
  N2 N 0.08258 0.16516 0.91595 1.00000
  N3 N 0.75000 0.50001 0.25000 1.00000
  N4 N 0.25000 0.49999 0.75000 1.00000
  N5 N 0.41745 0.83491 0.58411 1.00000
  N6 N 0.58255 0.16509 0.41589 1.00000
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