Navigation

HEAS Data Platform · Materials Science Database

Tb2Dy3Pb4

Alexandria ALEX

Alex-ID: agm005691607 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Dy3Pb4
Alex-ID
agm005691607
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.63
ų
Cell a
4.9352
Å
Cell b
6.7960
Å
Cell c
8.6135
Å
α angle
104.14
°
β angle
106.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy3Pb4
Tb
2.00 · 22.2%
Dy
3.00 · 33.3%
Pb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1150
eV/atom
Formation energy
-0.4313
eV/atom
Corrected total energy
-41.7913
eV
Raw total energy
-41.7913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1544
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C4_360_spg12

Decomposition

Tb2Dy3Pb4

Computed at

2023-06-29 02:21:09.643282

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: agm005691607).

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 agm005691607
data_agm005691607
_cell_length_a     4.93521
_cell_length_b     6.79604
_cell_length_c     8.61347
_cell_angle_alpha  104.14207
_cell_angle_beta   106.64714
_cell_angle_gamma  90.00147
_cell_volume       267.63449
_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 0.66884 0.07106 0.33769 1.00000
  Tb2 Tb 0.33116 0.92894 0.66231 1.00000
  Dy1 Dy 0.11249 0.58427 0.22499 1.00000
  Dy2 Dy 0.88751 0.41573 0.77501 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.49138 0.71756 0.98278 1.00000
  Pb2 Pb 0.24992 0.31479 0.49984 1.00000
  Pb3 Pb 0.50862 0.28244 0.01722 1.00000
  Pb4 Pb 0.75008 0.68521 0.50016 1.00000
Get direct link