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Tb2Ce3Pb4

Alexandria ALEX

Alex-ID: agm034980418 · Space group: P2_1/c (#14)

Basic Information

Formula
Tb2Ce3Pb4
Alex-ID
agm034980418
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
562.39
ų
Cell a
8.3267
Å
Cell b
8.5182
Å
Cell c
8.5563
Å
α angle
90.00
°
β angle
112.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ce3Pb4
Tb
4.00 · 22.2%
Ce
6.00 · 33.3%
Pb
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-0.4528
eV/atom
Corrected total energy
-91.9503
eV
Raw total energy
-91.9503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
45.7201
Total magnetisation
5.2156
μB

Additional Information

Prototype ID

A2B3C4_216_spg64

Decomposition

Tb3(CePb2)2 Ce5Pb4

Computed at

2024-12-31 02:00:35

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: agm034980418).

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 agm034980418
data_agm034980418
_cell_length_a     8.32666
_cell_length_b     8.51822
_cell_length_c     8.55630
_cell_angle_alpha  90.00000
_cell_angle_beta   112.07591
_cell_angle_gamma  90.00000
_cell_volume       562.39128
_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 0.26669 0.33931 0.75555 1.00000
  Tb2 Tb 0.23331 0.83931 0.24445 1.00000
  Tb3 Tb 0.73331 0.66069 0.24445 1.00000
  Tb4 Tb 0.76669 0.16069 0.75555 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.44094 0.81922 0.80188 1.00000
  Ce4 Ce 0.05906 0.31922 0.19812 1.00000
  Ce5 Ce 0.55906 0.18078 0.19812 1.00000
  Ce6 Ce 0.94094 0.68078 0.80188 1.00000
  Pb1 Pb 0.67437 0.46085 0.91759 1.00000
  Pb2 Pb 0.82563 0.96085 0.08241 1.00000
  Pb3 Pb 0.32563 0.53915 0.08241 1.00000
  Pb4 Pb 0.17437 0.03915 0.91759 1.00000
  Pb5 Pb 0.36413 0.13753 0.49333 1.00000
  Pb6 Pb 0.13587 0.63753 0.50667 1.00000
  Pb7 Pb 0.63587 0.86247 0.50667 1.00000
  Pb8 Pb 0.86413 0.36247 0.49333 1.00000
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