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Tm(H3Pb)2

Alexandria ALEX

Alex-ID: agm097952705 · Space group: Cm (#8)

Basic Information

Formula
Tm(H3Pb)2
Alex-ID
agm097952705
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
123.54
ų
Cell a
3.9475
Å
Cell b
3.9435
Å
Cell c
8.1145
Å
α angle
83.79
°
β angle
83.75
°
γ angle
97.46
°

Composition

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

Energy & Stability

Energy above hull
0.3768
eV/atom
Formation energy
0.0397
eV/atom
Corrected total energy
-30.9697
eV
Raw total energy
-30.9697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6398_spg3

Decomposition

H6Pb TmH3 Pb

Computed at

2025-04-29 17:54:40

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: agm097952705).

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 agm097952705
data_agm097952705
_cell_length_a     3.94746
_cell_length_b     3.94345
_cell_length_c     8.11447
_cell_angle_alpha  83.78914
_cell_angle_beta   83.74727
_cell_angle_gamma  97.46137
_cell_volume       123.53767
_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
  Tm1 Tm 0.44354 0.44568 0.78669 1.00000
  H1 H 0.51614 0.51831 0.03889 1.00000
  H2 H 0.54008 0.54333 0.51519 1.00000
  H3 H 0.50565 0.97162 0.70957 1.00000
  H4 H 0.62697 0.03885 0.24794 1.00000
  H5 H 0.96953 0.50782 0.70978 1.00000
  H6 H 0.03902 0.62328 0.24749 1.00000
  Pb1 Pb 0.90408 0.90564 0.04718 1.00000
  Pb2 Pb 0.95499 0.94548 0.44728 1.00000
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