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Tb4CeN5

Alexandria ALEX

Alex-ID: agm061240187 · Space group: Immm (#71)

Basic Information

Formula
Tb4CeN5
Alex-ID
agm061240187
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
152.71
ų
Cell a
9.2845
Å
Cell b
9.2845
Å
Cell c
9.2845
Å
α angle
158.19
°
β angle
149.05
°
γ angle
38.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4CeN5
Tb
4.00 · 40.0%
Ce
1.00 · 10.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-1.8242
eV/atom
Corrected total energy
-82.4678
eV
Raw total energy
-82.4678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
2.4506
Total magnetisation
0.1376
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

Tb5CeN6 CeN

Computed at

2024-09-30 16:38:46.982654

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: agm061240187).

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 agm061240187
data_agm061240187
_cell_length_a     9.28447
_cell_length_b     9.28447
_cell_length_c     9.28447
_cell_angle_alpha  158.18659
_cell_angle_beta   149.05462
_cell_angle_gamma  38.18148
_cell_volume       152.70750
_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 0.10209 0.60209 0.50000 1.00000
  Tb2 Tb 0.70195 0.20195 0.50000 1.00000
  Tb3 Tb 0.29805 0.79805 0.50000 1.00000
  Tb4 Tb 0.89791 0.39791 0.50000 1.00000
  Ce1 Ce 0.50000 0.00000 0.50000 1.00000
  N1 N 0.40233 0.40233 0.00000 1.00000
  N2 N 0.20070 0.20070 0.00000 1.00000
  N3 N 0.79930 0.79930 0.00000 1.00000
  N4 N 0.00000 0.00000 0.00000 1.00000
  N5 N 0.59767 0.59767 0.00000 1.00000
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