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Tm(H2Pd)6

Alexandria ALEX

Alex-ID: agm007347370 · Space group: R-3 (#148)

Basic Information

Formula
Tm(H2Pd)6
Alex-ID
agm007347370
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
181.48
ų
Cell a
5.9526
Å
Cell b
5.9712
Å
Cell c
5.9707
Å
α angle
106.08
°
β angle
105.94
°
γ angle
105.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(H2Pd)6
Tm
1.00 · 5.3%
H
12.00 · 63.2%
Pd
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0897
eV/atom
Formation energy
-0.1977
eV/atom
Corrected total energy
-78.2615
eV
Raw total energy
-78.2615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_73_spg166

Decomposition

Tm(HPd)4 H4Pd

Computed at

2025-05-27 13:58:48

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: agm007347370).

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 agm007347370
data_agm007347370
_cell_length_a     5.95263
_cell_length_b     5.97120
_cell_length_c     5.97072
_cell_angle_alpha  106.08139
_cell_angle_beta   105.93625
_cell_angle_gamma  105.89231
_cell_volume       181.48042
_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 0.84703 0.51257 0.66411 1.00000
  H2 H 0.66564 0.84687 0.51253 1.00000
  H3 H 0.51534 0.66841 0.84732 1.00000
  H4 H 0.15297 0.48743 0.33589 1.00000
  H5 H 0.33436 0.15313 0.48747 1.00000
  H6 H 0.48466 0.33159 0.15268 1.00000
  H7 H 0.90773 0.71485 0.22592 1.00000
  H8 H 0.28321 0.77133 0.09169 1.00000
  H9 H 0.77270 0.09263 0.28481 1.00000
  H10 H 0.09227 0.28515 0.77408 1.00000
  H11 H 0.71679 0.22867 0.90831 1.00000
  H12 H 0.22730 0.90737 0.71519 1.00000
  Pd1 Pd 0.75416 0.17663 0.61779 1.00000
  Pd2 Pd 0.38185 0.24550 0.82362 1.00000
  Pd3 Pd 0.82242 0.38224 0.24665 1.00000
  Pd4 Pd 0.24584 0.82337 0.38221 1.00000
  Pd5 Pd 0.61815 0.75450 0.17638 1.00000
  Pd6 Pd 0.17758 0.61776 0.75335 1.00000
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