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Tb2HPb6

Alexandria ALEX

Alex-ID: agm097449601 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb2HPb6
Alex-ID
agm097449601
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
236.44
ų
Cell a
4.8897
Å
Cell b
4.8897
Å
Cell c
9.8890
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2HPb6
Tb
2.00 · 22.2%
H
1.00 · 11.1%
Pb
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1516
eV/atom
Formation energy
-0.1772
eV/atom
Corrected total energy
-36.3490
eV
Raw total energy
-36.3490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5199
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

TbH2 Tb2Pb5 Pb

Computed at

2025-04-07 00:05:51

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: agm097449601).

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 agm097449601
data_agm097449601
_cell_length_a     4.88970
_cell_length_b     4.88970
_cell_length_c     9.88895
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       236.43684
_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 0.00000 0.00000 0.74841 1.00000
  Tb2 Tb 0.00000 0.00000 0.25159 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.50000 0.50000 0.75122 1.00000
  Pb2 Pb 0.50000 0.50000 0.24878 1.00000
  Pb3 Pb 0.50000 0.00000 0.50000 1.00000
  Pb4 Pb 0.50000 0.00000 0.00000 1.00000
  Pb5 Pb 0.00000 0.50000 0.50000 1.00000
  Pb6 Pb 0.00000 0.50000 0.00000 1.00000
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