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Tb2H2Pb

Alexandria ALEX

Alex-ID: agm005831998 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2H2Pb
Alex-ID
agm005831998
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
88.67
ų
Cell a
4.0298
Å
Cell b
4.0298
Å
Cell c
6.1588
Å
α angle
109.10
°
β angle
109.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2H2Pb
Tb
2.00 · 40.0%
H
2.00 · 40.0%
Pb
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6895
eV/atom
Corrected total energy
-22.9001
eV
Raw total energy
-22.9001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3993
eV
DOS at Fermi level
1.1134
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Tb2H2Pb

Computed at

2023-07-09 22:49:23.797680

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: agm005831998).

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 agm005831998
data_agm005831998
_cell_length_a     4.02983
_cell_length_b     4.02983
_cell_length_c     6.15882
_cell_angle_alpha  109.09640
_cell_angle_beta   109.09645
_cell_angle_gamma  89.99999
_cell_volume       88.66723
_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 0.65514 0.65514 0.31028 1.00000
  Tb2 Tb 0.34486 0.34486 0.68972 1.00000
  H1 H 0.75000 0.25000 0.50000 1.00000
  H2 H 0.25000 0.75000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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