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Tb5YPb5

Alexandria ALEX

Alex-ID: agm003672889 · Space group: C2/m (#12)

Basic Information

Formula
Tb5YPb5
Alex-ID
agm003672889
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.85
ų
Cell a
6.2838
Å
Cell b
8.5074
Å
Cell c
7.4031
Å
α angle
102.39
°
β angle
90.00
°
γ angle
111.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5YPb5
Tb
5.00 · 45.5%
Y
1.00 · 9.1%
Pb
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2612
eV/atom
Formation energy
-0.2876
eV/atom
Corrected total energy
-51.3302
eV
Raw total energy
-51.3302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
8.7892
Total magnetisation
0.3796
μB

Additional Information

Prototype ID

AB5C5_41_spg12

Decomposition

Tb2Y3Pb4 Tb5Pb4 TbPb

Computed at

2022-04-09 19:04:30.705660

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: agm003672889).

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 agm003672889
data_agm003672889
_cell_length_a     6.28378
_cell_length_b     8.50742
_cell_length_c     7.40308
_cell_angle_alpha  102.38591
_cell_angle_beta   90.00000
_cell_angle_gamma  111.67317
_cell_volume       357.85069
_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 0.66142 0.32283 0.33309 1.00000
  Tb2 Tb 0.66419 0.32838 0.83202 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Tb4 Tb 0.33581 0.67162 0.16798 1.00000
  Tb5 Tb 0.33858 0.67717 0.66691 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.83212 0.66424 0.17078 1.00000
  Pb2 Pb 0.83318 0.66636 0.66050 1.00000
  Pb3 Pb 0.50000 0.00000 0.00000 1.00000
  Pb4 Pb 0.16682 0.33364 0.33950 1.00000
  Pb5 Pb 0.16788 0.33576 0.82922 1.00000
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