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Tb3HoPb3

Alexandria ALEX

Alex-ID: agm003545998 · Space group: C2/m (#12)

Basic Information

Formula
Tb3HoPb3
Alex-ID
agm003545998
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
454.83
ų
Cell a
7.9209
Å
Cell b
7.9209
Å
Cell c
7.8876
Å
α angle
89.59
°
β angle
89.59
°
γ angle
113.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3HoPb3
Tb
6.00 · 42.9%
Ho
2.00 · 14.3%
Pb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3082
eV/atom
Formation energy
-0.2380
eV/atom
Corrected total energy
-62.5334
eV
Raw total energy
-62.5334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0287
eV
DOS at Fermi level
8.6563
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C3_304_spg12

Decomposition

Tb5Pb4 Tb2Ho3Pb4 Tb3Ho2Pb3

Computed at

2022-04-04 10:58:49.141217

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: agm003545998).

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 agm003545998
data_agm003545998
_cell_length_a     7.92091
_cell_length_b     7.92091
_cell_length_c     7.88761
_cell_angle_alpha  89.58879
_cell_angle_beta   89.58879
_cell_angle_gamma  113.19756
_cell_volume       454.82745
_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 0.63206 0.63206 0.36238 1.00000
  Tb2 Tb 0.14826 0.85174 0.50000 1.00000
  Tb3 Tb 0.85174 0.14826 0.50000 1.00000
  Tb4 Tb 0.22248 0.77752 0.00000 1.00000
  Tb5 Tb 0.77752 0.22248 0.00000 1.00000
  Tb6 Tb 0.36794 0.36794 0.63762 1.00000
  Ho1 Ho 0.70236 0.70236 0.91026 1.00000
  Ho2 Ho 0.29764 0.29764 0.08974 1.00000
  Pb1 Pb 0.94682 0.94682 0.19756 1.00000
  Pb2 Pb 0.84407 0.48769 0.68253 1.00000
  Pb3 Pb 0.48769 0.84407 0.68253 1.00000
  Pb4 Pb 0.15593 0.51231 0.31747 1.00000
  Pb5 Pb 0.51231 0.15593 0.31747 1.00000
  Pb6 Pb 0.05318 0.05318 0.80244 1.00000
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