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TbCu2H6Pb

Alexandria ALEX

Alex-ID: agm007683281 · Space group: C2/m (#12)

Basic Information

Formula
TbCu2H6Pb
Alex-ID
agm007683281
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
109.18
ų
Cell a
3.8230
Å
Cell b
5.6600
Å
Cell c
5.8291
Å
α angle
111.73
°
β angle
90.01
°
γ angle
109.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCu2H6Pb
Tb
1.00 · 10.0%
Cu
2.00 · 20.0%
H
6.00 · 60.0%
Pb
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1850
eV/atom
Formation energy
-0.1158
eV/atom
Corrected total energy
-37.2574
eV
Raw total energy
-37.2574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0771
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_236_spg2

Decomposition

TbH3 Pb Cu H6Pb

Computed at

2024-10-21 23:01:07.729600

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: agm007683281).

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 agm007683281
data_agm007683281
_cell_length_a     3.82301
_cell_length_b     5.65997
_cell_length_c     5.82908
_cell_angle_alpha  111.72625
_cell_angle_beta   90.00584
_cell_angle_gamma  109.70058
_cell_volume       109.18178
_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 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.23835 0.47780 0.83672 1.00000
  Cu2 Cu 0.76165 0.52220 0.16328 1.00000
  H1 H 0.38093 0.75927 0.76441 1.00000
  H2 H 0.12126 0.24368 0.54897 1.00000
  H3 H 0.71182 0.42348 0.84408 1.00000
  H4 H 0.61907 0.24073 0.23559 1.00000
  H5 H 0.87874 0.75632 0.45103 1.00000
  H6 H 0.28818 0.57652 0.15592 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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