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Tb(H3Pb)2

Alexandria ALEX

Alex-ID: agm098037868 · Space group: P1 (#1)

Basic Information

Formula
Tb(H3Pb)2
Alex-ID
agm098037868
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
130.02
ų
Cell a
4.2998
Å
Cell b
3.7568
Å
Cell c
8.2307
Å
α angle
78.47
°
β angle
93.53
°
γ angle
91.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(H3Pb)2
Tb
1.00 · 11.1%
H
6.00 · 66.7%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3365
eV/atom
Formation energy
0.0022
eV/atom
Corrected total energy
-31.4680
eV
Raw total energy
-31.4680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1710
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1508_spg12

Decomposition

H6Pb TbH3 Pb

Computed at

2025-04-29 17:57:53

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: agm098037868).

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 agm098037868
data_agm098037868
_cell_length_a     4.29980
_cell_length_b     3.75678
_cell_length_c     8.23070
_cell_angle_alpha  78.47285
_cell_angle_beta   93.53422
_cell_angle_gamma  91.34813
_cell_volume       130.01594
_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 0.52890 0.37464 0.79918 1.00000
  H1 H 0.70707 0.81723 0.93941 1.00000
  H2 H 0.52885 0.48916 0.53091 1.00000
  H3 H 0.47668 0.92617 0.67956 1.00000
  H4 H 0.42146 0.07261 0.28871 1.00000
  H5 H 0.02138 0.39961 0.73255 1.00000
  H6 H 0.90807 0.62062 0.25854 1.00000
  Pb1 Pb 0.13115 0.77775 0.06738 1.00000
  Pb2 Pb 0.77645 0.02221 0.45376 1.00000
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