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Tm2HPb6

Alexandria ALEX

Alex-ID: agm097962778 · Space group: P4/mmm (#123)

Basic Information

Formula
Tm2HPb6
Alex-ID
agm097962778
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
233.60
ų
Cell a
4.8655
Å
Cell b
4.8655
Å
Cell c
9.8678
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2HPb6
Tm
2.00 · 22.2%
H
1.00 · 11.1%
Pb
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1833
eV/atom
Formation energy
-0.1079
eV/atom
Corrected total energy
-35.4041
eV
Raw total energy
-35.4041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0979
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

TmPb2 TmHPb Pb

Computed at

2025-04-07 00:06:37

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: agm097962778).

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 agm097962778
data_agm097962778
_cell_length_a     4.86552
_cell_length_b     4.86552
_cell_length_c     9.86775
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.60191
_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 0.00000 0.00000 0.75211 1.00000
  Tm2 Tm 0.00000 0.00000 0.24789 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.50000 0.50000 0.74917 1.00000
  Pb2 Pb 0.50000 0.50000 0.25083 1.00000
  Pb3 Pb 0.00000 0.50000 0.00000 1.00000
  Pb4 Pb 0.00000 0.50000 0.50000 1.00000
  Pb5 Pb 0.50000 0.00000 0.00000 1.00000
  Pb6 Pb 0.50000 0.00000 0.50000 1.00000
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