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TmH8Pd2Ru

Alexandria ALEX

Alex-ID: agm007279565 · Space group: C2/m (#12)

Basic Information

Formula
TmH8Pd2Ru
Alex-ID
agm007279565
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.22
ų
Cell a
4.0657
Å
Cell b
4.0657
Å
Cell c
6.9032
Å
α angle
90.35
°
β angle
90.35
°
γ angle
63.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmH8Pd2Ru
Tm
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%
Ru
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2025
eV/atom
Formation energy
-0.1729
eV/atom
Corrected total energy
-52.1251
eV
Raw total energy
-52.1251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.7741
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

ABC2D8_1_spg5

Decomposition

H4Pd HPd TmH5Ru

Computed at

2024-07-09 21:10:35.314738

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: agm007279565).

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 agm007279565
data_agm007279565
_cell_length_a     4.06569
_cell_length_b     4.06569
_cell_length_c     6.90318
_cell_angle_alpha  90.35082
_cell_angle_beta   90.35082
_cell_angle_gamma  63.61633
_cell_volume       102.22005
_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 0.50000 1.00000
  H1 H 0.25927 0.25927 0.01030 1.00000
  H2 H 0.19410 0.70885 0.20246 1.00000
  H3 H 0.70885 0.19410 0.20246 1.00000
  H4 H 0.74073 0.74073 0.98970 1.00000
  H5 H 0.80590 0.29115 0.79754 1.00000
  H6 H 0.29115 0.80590 0.79754 1.00000
  H7 H 0.34331 0.34331 0.52598 1.00000
  H8 H 0.65669 0.65669 0.47402 1.00000
  Pd1 Pd 0.32434 0.32434 0.77295 1.00000
  Pd2 Pd 0.67566 0.67566 0.22705 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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