Navigation

HEAS Data Platform · Materials Science Database

Tm5HPb5

Alexandria ALEX

Alex-ID: agm003673340 · Space group: C2/m (#12)

Basic Information

Formula
Tm5HPb5
Alex-ID
agm003673340
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.15
ų
Cell a
4.7895
Å
Cell b
8.8601
Å
Cell c
7.6346
Å
α angle
101.51
°
β angle
90.00
°
γ angle
105.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5HPb5
Tm
5.00 · 45.5%
H
1.00 · 9.1%
Pb
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2007
eV/atom
Formation energy
-0.2809
eV/atom
Corrected total energy
-47.2286
eV
Raw total energy
-47.2286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
7.2862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_50_spg12

Decomposition

TmHPb TmPb

Computed at

2022-04-09 13:19:46.114233

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: agm003673340).

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 agm003673340
data_agm003673340
_cell_length_a     4.78953
_cell_length_b     8.86008
_cell_length_c     7.63461
_cell_angle_alpha  101.50752
_cell_angle_beta   90.00000
_cell_angle_gamma  105.68135
_cell_volume       305.15084
_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 0.80448 0.60896 0.37270 1.00000
  Tm2 Tm 0.85157 0.70314 0.88793 1.00000
  Tm3 Tm 0.50000 0.00000 0.00000 1.00000
  Tm4 Tm 0.14843 0.29686 0.11207 1.00000
  Tm5 Tm 0.19552 0.39104 0.62730 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.61955 0.23911 0.36808 1.00000
  Pb2 Pb 0.66145 0.32290 0.86259 1.00000
  Pb3 Pb 0.00000 0.00000 0.50000 1.00000
  Pb4 Pb 0.33855 0.67710 0.13741 1.00000
  Pb5 Pb 0.38045 0.76089 0.63192 1.00000
Get direct link