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TmH12Rh3Pb2

Alexandria ALEX

Alex-ID: agm006700635 · Space group: R-3m (#166)

Basic Information

Formula
TmH12Rh3Pb2
Alex-ID
agm006700635
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
184.06
ų
Cell a
6.0302
Å
Cell b
6.0302
Å
Cell c
6.0302
Å
α angle
68.90
°
β angle
68.90
°
γ angle
68.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmH12Rh3Pb2
Tm
1.00 · 5.6%
H
12.00 · 66.7%
Rh
3.00 · 16.7%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0752
eV/atom
Formation energy
-0.2091
eV/atom
Corrected total energy
-76.5823
eV
Raw total energy
-76.5823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0311
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

H8Rh3 H6Pb TmH6Rh H2RhPb

Computed at

2024-02-23 14:17:26

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: agm006700635).

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 agm006700635
data_agm006700635
_cell_length_a     6.03017
_cell_length_b     6.03017
_cell_length_c     6.03017
_cell_angle_alpha  68.90460
_cell_angle_beta   68.90460
_cell_angle_gamma  68.90460
_cell_volume       184.06331
_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 0.00000 1.00000
  H1 H 0.72728 0.09512 0.72728 1.00000
  H2 H 0.13551 0.59704 0.13551 1.00000
  H3 H 0.59704 0.13551 0.13551 1.00000
  H4 H 0.09512 0.72728 0.72728 1.00000
  H5 H 0.13551 0.13551 0.59704 1.00000
  H6 H 0.72728 0.72728 0.09512 1.00000
  H7 H 0.27272 0.90488 0.27272 1.00000
  H8 H 0.86449 0.40296 0.86449 1.00000
  H9 H 0.40296 0.86449 0.86449 1.00000
  H10 H 0.90488 0.27272 0.27272 1.00000
  H11 H 0.86449 0.86449 0.40296 1.00000
  H12 H 0.27272 0.27272 0.90488 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.00000 0.50000 0.00000 1.00000
  Pb1 Pb 0.37165 0.37165 0.37165 1.00000
  Pb2 Pb 0.62835 0.62835 0.62835 1.00000
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