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HEAS Data Platform · Materials Science Database

Tb3TmPb3

Alexandria ALEX

Alex-ID: agm003545983 · Space group: P6_3/m (#176)

Basic Information

Formula
Tb3TmPb3
Alex-ID
agm003545983
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
484.41
ų
Cell a
6.2013
Å
Cell b
9.4973
Å
Cell c
9.4973
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3TmPb3
Tb
6.00 · 42.9%
Tm
2.00 · 14.3%
Pb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3248
eV/atom
Formation energy
-0.2162
eV/atom
Corrected total energy
-62.0131
eV
Raw total energy
-62.0131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0753
eV
DOS at Fermi level
4.0899
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_42_spg176

Decomposition

Tb5Pb4 Tb3Tm2Pb3 Tb2Tm3Pb4

Computed at

2022-04-04 10:44:19.065937

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: agm003545983).

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 agm003545983
data_agm003545983
_cell_length_a     6.20129
_cell_length_b     9.49733
_cell_length_c     9.49733
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       484.41287
_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 0.75000 0.69365 0.66879 1.00000
  Tb2 Tb 0.75000 0.33121 0.02486 1.00000
  Tb3 Tb 0.75000 0.97514 0.30635 1.00000
  Tb4 Tb 0.25000 0.30635 0.33121 1.00000
  Tb5 Tb 0.25000 0.66879 0.97514 1.00000
  Tb6 Tb 0.25000 0.02486 0.69365 1.00000
  Tm1 Tm 0.25000 0.66667 0.33333 1.00000
  Tm2 Tm 0.75000 0.33333 0.66667 1.00000
  Pb1 Pb 0.25000 0.65902 0.65369 1.00000
  Pb2 Pb 0.25000 0.34631 0.00534 1.00000
  Pb3 Pb 0.25000 0.99466 0.34098 1.00000
  Pb4 Pb 0.75000 0.34098 0.34631 1.00000
  Pb5 Pb 0.75000 0.65369 0.99466 1.00000
  Pb6 Pb 0.75000 0.00534 0.65902 1.00000
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