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Tm2(H2Pd)3

Alexandria ALEX

Alex-ID: agm006512401 · Space group: C2/m (#12)

Basic Information

Formula
Tm2(H2Pd)3
Alex-ID
agm006512401
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
116.02
ų
Cell a
5.1725
Å
Cell b
5.1725
Å
Cell c
6.2036
Å
α angle
60.64
°
β angle
119.36
°
γ angle
122.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2(H2Pd)3
Tm
2.00 · 18.2%
H
6.00 · 54.5%
Pd
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1950
eV/atom
Formation energy
-0.4345
eV/atom
Corrected total energy
-48.7396
eV
Raw total energy
-48.7396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0481
eV
DOS at Fermi level
2.4337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_740_spg12

Decomposition

Tm3H2Pd9 Tm(HPd)4 TmH3

Computed at

2025-05-27 20:08:46

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: agm006512401).

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 agm006512401
data_agm006512401
_cell_length_a     5.17253
_cell_length_b     5.17253
_cell_length_c     6.20359
_cell_angle_alpha  60.63766
_cell_angle_beta   119.36234
_cell_angle_gamma  122.52349
_cell_volume       116.01985
_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 0.76346 0.23654 0.82011 1.00000
  Tm2 Tm 0.23654 0.76346 0.17989 1.00000
  H1 H 0.76009 0.23991 0.19647 1.00000
  H2 H 0.73372 0.80901 0.21250 1.00000
  H3 H 0.19099 0.26628 0.21250 1.00000
  H4 H 0.80901 0.73372 0.78750 1.00000
  H5 H 0.26628 0.19099 0.78750 1.00000
  H6 H 0.23991 0.76009 0.80353 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.39320 0.60680 0.71346 1.00000
  Pd3 Pd 0.60680 0.39320 0.28654 1.00000
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