Navigation

HEAS Data Platform · Materials Science Database

Tb3CeFePb

Alexandria ALEX

Alex-ID: agm020043598 · Space group: Immm (#71)

Basic Information

Formula
Tb3CeFePb
Alex-ID
agm020043598
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
314.75
ų
Cell a
8.9715
Å
Cell b
8.9715
Å
Cell c
5.8215
Å
α angle
71.16
°
β angle
108.84
°
γ angle
134.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3CeFePb
Tb
6.00 · 50.0%
Ce
2.00 · 16.7%
Fe
2.00 · 16.7%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-0.2576
eV/atom
Corrected total energy
-67.0954
eV
Raw total energy
-67.0954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
14.8111
Total magnetisation
-0.5144
μB

Additional Information

Prototype ID

ABCD3_979_spg12

Decomposition

Tb2CeFe CeFe Tb5Pb3

Computed at

2025-02-25 05:21:38

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: agm020043598).

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 agm020043598
data_agm020043598
_cell_length_a     8.97155
_cell_length_b     8.97155
_cell_length_c     5.82147
_cell_angle_alpha  71.16342
_cell_angle_beta   108.83658
_cell_angle_gamma  134.17290
_cell_volume       314.74851
_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 0.81697 0.18303 0.31797 1.00000
  Tb2 Tb 0.36098 0.13361 0.11300 1.00000
  Tb3 Tb 0.86639 0.63902 0.11300 1.00000
  Tb4 Tb 0.13361 0.36098 0.88700 1.00000
  Tb5 Tb 0.63902 0.86639 0.88700 1.00000
  Tb6 Tb 0.18303 0.81697 0.68203 1.00000
  Ce1 Ce 0.28641 0.28641 0.50000 1.00000
  Ce2 Ce 0.71359 0.71359 0.50000 1.00000
  Fe1 Fe 0.99997 0.00003 0.27049 1.00000
  Fe2 Fe 0.00003 0.99997 0.72951 1.00000
  Pb1 Pb 0.30221 0.69779 0.30161 1.00000
  Pb2 Pb 0.69779 0.30221 0.69839 1.00000
Get direct link