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Tm(H4Pd)3

Alexandria ALEX

Alex-ID: agm007308463 · Space group: Cm (#8)

Basic Information

Formula
Tm(H4Pd)3
Alex-ID
agm007308463
Elements
3
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
185.84
ų
Cell a
5.8494
Å
Cell b
5.8494
Å
Cell c
5.5385
Å
α angle
85.29
°
β angle
94.71
°
γ angle
99.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(H4Pd)3
Tm
1.00 · 6.3%
H
12.00 · 75.0%
Pd
3.00 · 18.8%

Energy & Stability

Energy above hull
0.1845
eV/atom
Formation energy
-0.0808
eV/atom
Corrected total energy
-60.2194
eV
Raw total energy
-60.2194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_1051_spg8

Decomposition

Tm(HPd)4 H4Pd TmH3

Computed at

2025-05-28 23:52:04

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: agm007308463).

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 agm007308463
data_agm007308463
_cell_length_a     5.84940
_cell_length_b     5.84940
_cell_length_c     5.53854
_cell_angle_alpha  85.29416
_cell_angle_beta   94.70584
_cell_angle_gamma  99.46182
_cell_volume       185.84172
_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 0.10498 0.89502 0.90706 1.00000
  H1 H 0.87323 0.12677 0.01512 1.00000
  H2 H 0.37620 0.62380 0.00710 1.00000
  H3 H 0.30102 0.00175 0.26286 1.00000
  H4 H 0.78508 0.60146 0.95462 1.00000
  H5 H 0.39854 0.21492 0.95462 1.00000
  H6 H 0.99825 0.69898 0.26286 1.00000
  H7 H 0.15008 0.20582 0.61800 1.00000
  H8 H 0.06254 0.55977 0.62643 1.00000
  H9 H 0.01706 0.25006 0.98636 1.00000
  H10 H 0.74994 0.98294 0.98636 1.00000
  H11 H 0.44023 0.93746 0.62643 1.00000
  H12 H 0.79418 0.84992 0.61800 1.00000
  Pd1 Pd 0.60118 0.75468 0.80831 1.00000
  Pd2 Pd 0.24532 0.39882 0.80831 1.00000
  Pd3 Pd 0.22558 0.77442 0.44361 1.00000
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