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Tm(HPd3)2

Alexandria ALEX

Alex-ID: agm097253252 · Space group: Pm (#6)

Basic Information

Formula
Tm(HPd3)2
Alex-ID
agm097253252
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
130.51
ų
Cell a
4.9586
Å
Cell b
4.9543
Å
Cell c
5.6415
Å
α angle
89.99
°
β angle
90.01
°
γ angle
70.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(HPd3)2
Tm
1.00 · 11.1%
H
2.00 · 22.2%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1008
eV/atom
Formation energy
-0.3940
eV/atom
Corrected total energy
-45.6540
eV
Raw total energy
-45.6540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2627
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_597_spg5

Decomposition

HPd Tm2HPd6 Pd

Computed at

2025-04-06 23:35:51

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: agm097253252).

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 agm097253252
data_agm097253252
_cell_length_a     4.95860
_cell_length_b     4.95425
_cell_length_c     5.64150
_cell_angle_alpha  89.99005
_cell_angle_beta   90.00920
_cell_angle_gamma  70.33490
_cell_volume       130.50657
_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 0.11682 0.13144 0.97226 1.00000
  H1 H 0.88638 0.76664 0.97216 1.00000
  H2 H 0.81771 0.86449 0.47237 1.00000
  Pd1 Pd 0.60195 0.61888 0.97220 1.00000
  Pd2 Pd 0.61291 0.61591 0.47217 1.00000
  Pd3 Pd 0.61386 0.12644 0.71650 1.00000
  Pd4 Pd 0.61399 0.12640 0.22797 1.00000
  Pd5 Pd 0.11818 0.62496 0.71242 1.00000
  Pd6 Pd 0.11820 0.62483 0.23194 1.00000
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