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TbCe2N3

Alexandria ALEX

Alex-ID: agm034528126 · Space group: C2/m (#12)

Basic Information

Formula
TbCe2N3
Alex-ID
agm034528126
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
189.06
ų
Cell a
7.9244
Å
Cell b
7.9244
Å
Cell c
7.0945
Å
α angle
77.07
°
β angle
102.93
°
γ angle
154.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe2N3
Tb
2.00 · 16.7%
Ce
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-1.7348
eV/atom
Corrected total energy
-101.5330
eV
Raw total energy
-101.5330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
10.2055
Total magnetisation
1.1020
μB

Additional Information

Prototype ID

AB2C3_1241_spg12

Decomposition

Tb5CeN6 CeN

Computed at

2025-03-01 09:02:08

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: agm034528126).

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 agm034528126
data_agm034528126
_cell_length_a     7.92435
_cell_length_b     7.92435
_cell_length_c     7.09447
_cell_angle_alpha  77.07274
_cell_angle_beta   102.92726
_cell_angle_gamma  154.15039
_cell_volume       189.05655
_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 0.16749 0.83251 0.83517 1.00000
  Tb2 Tb 0.83251 0.16749 0.16483 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Ce3 Ce 0.16721 0.83279 0.33192 1.00000
  Ce4 Ce 0.83279 0.16721 0.66808 1.00000
  N1 N 0.66780 0.33220 0.58489 1.00000
  N2 N 0.33294 0.66706 0.91552 1.00000
  N3 N 0.33220 0.66780 0.41511 1.00000
  N4 N 0.99887 0.00113 0.24949 1.00000
  N5 N 0.00113 0.99887 0.75051 1.00000
  N6 N 0.66706 0.33294 0.08448 1.00000
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