Navigation

HEAS Data Platform · Materials Science Database

Tb3DyPb2

Alexandria ALEX

Alex-ID: agm003423830 · Space group: Ibam (#72)

Basic Information

Formula
Tb3DyPb2
Alex-ID
agm003423830
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
409.68
ų
Cell a
7.2741
Å
Cell b
7.6717
Å
Cell c
9.0464
Å
α angle
115.09
°
β angle
113.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3DyPb2
Tb
6.00 · 50.0%
Dy
2.00 · 16.7%
Pb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3330
eV/atom
Formation energy
-0.1523
eV/atom
Corrected total energy
-53.6624
eV
Raw total energy
-53.6624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
14.7922
Total magnetisation
-0.0014
μB

Additional Information

Prototype ID

AB2C3_1432_spg72

Decomposition

Tb3Dy2Pb3 TbDy5 Tb5Pb3

Computed at

2022-02-15 00:55:27.510477

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: agm003423830).

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 agm003423830
data_agm003423830
_cell_length_a     7.27407
_cell_length_b     7.67172
_cell_length_c     9.04638
_cell_angle_alpha  115.08875
_cell_angle_beta   113.70594
_cell_angle_gamma  90.00000
_cell_volume       409.68035
_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 0.50000 0.25000 0.00000 1.00000
  Tb2 Tb 0.50000 0.75000 0.00000 1.00000
  Tb3 Tb 0.79253 0.04253 0.58505 1.00000
  Tb4 Tb 0.20747 0.45747 0.41495 1.00000
  Tb5 Tb 0.20747 0.95747 0.41495 1.00000
  Tb6 Tb 0.79253 0.54253 0.58505 1.00000
  Dy1 Dy 0.00000 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.53229 0.35667 0.71334 1.00000
  Pb2 Pb 0.81896 0.14333 0.28666 1.00000
  Pb3 Pb 0.18104 0.85667 0.71334 1.00000
  Pb4 Pb 0.46771 0.64333 0.28666 1.00000
Get direct link