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TmH12Ru3Pb2

Alexandria ALEX

Alex-ID: agm006700627 · Space group: R-3m (#166)

Basic Information

Formula
TmH12Ru3Pb2
Alex-ID
agm006700627
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
175.65
ų
Cell a
6.0251
Å
Cell b
6.0251
Å
Cell c
6.0251
Å
α angle
66.29
°
β angle
66.29
°
γ angle
66.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmH12Ru3Pb2
Tm
1.00 · 5.6%
H
12.00 · 66.7%
Ru
3.00 · 16.7%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1037
eV/atom
Formation energy
-0.1294
eV/atom
Corrected total energy
-80.9210
eV
Raw total energy
-80.9210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6801
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_142_spg5

Decomposition

H6Pb TmH5Ru Pb Ru

Computed at

2024-01-28 20:22:03.557686

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: agm006700627).

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 agm006700627
data_agm006700627
_cell_length_a     6.02515
_cell_length_b     6.02515
_cell_length_c     6.02515
_cell_angle_alpha  66.28831
_cell_angle_beta   66.28831
_cell_angle_gamma  66.28831
_cell_volume       175.65349
_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 0.27677 0.27677 0.87506 1.00000
  H2 H 0.86394 0.86394 0.41152 1.00000
  H3 H 0.86394 0.41152 0.86394 1.00000
  H4 H 0.27677 0.87506 0.27677 1.00000
  H5 H 0.41152 0.86394 0.86394 1.00000
  H6 H 0.87506 0.27677 0.27677 1.00000
  H7 H 0.72323 0.72323 0.12494 1.00000
  H8 H 0.13606 0.13606 0.58848 1.00000
  H9 H 0.13606 0.58848 0.13606 1.00000
  H10 H 0.72323 0.12494 0.72323 1.00000
  H11 H 0.58848 0.13606 0.13606 1.00000
  H12 H 0.12494 0.72323 0.72323 1.00000
  Ru1 Ru 0.00000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.00000 1.00000
  Ru3 Ru 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.62115 0.62115 0.62115 1.00000
  Pb2 Pb 0.37885 0.37885 0.37885 1.00000
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