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TmH5PdAu

Alexandria ALEX

Alex-ID: agm006821995 · Space group: P-1 (#2)

Basic Information

Formula
TmH5PdAu
Alex-ID
agm006821995
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
155.77
ų
Cell a
4.9660
Å
Cell b
5.8598
Å
Cell c
6.1982
Å
α angle
102.17
°
β angle
90.03
°
γ angle
117.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmH5PdAu
Tm
2.00 · 12.5%
H
10.00 · 62.5%
Pd
2.00 · 12.5%
Au
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1625
eV/atom
Formation energy
-0.2585
eV/atom
Corrected total energy
-62.4163
eV
Raw total energy
-62.4163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0982
eV
DOS at Fermi level
2.6362
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_220_spg15

Decomposition

H6Au TmH3 Tm(HPd)4 TmAu4

Computed at

2025-05-27 00:24:07

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: agm006821995).

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 agm006821995
data_agm006821995
_cell_length_a     4.96597
_cell_length_b     5.85984
_cell_length_c     6.19824
_cell_angle_alpha  102.17199
_cell_angle_beta   90.03037
_cell_angle_gamma  117.24371
_cell_volume       155.77338
_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 0.29664 0.61784 0.78696 1.00000
  Tm2 Tm 0.70336 0.38216 0.21304 1.00000
  H1 H 0.88148 0.24560 0.88104 1.00000
  H2 H 0.11852 0.75440 0.11896 1.00000
  H3 H 0.36443 0.06073 0.88221 1.00000
  H4 H 0.63557 0.93927 0.11779 1.00000
  H5 H 0.89235 0.37672 0.53212 1.00000
  H6 H 0.10765 0.62328 0.46788 1.00000
  H7 H 0.35814 0.29239 0.52194 1.00000
  H8 H 0.64186 0.70761 0.47806 1.00000
  H9 H 0.71799 0.56459 0.86851 1.00000
  H10 H 0.28201 0.43541 0.13149 1.00000
  Pd1 Pd 0.61465 0.24492 0.70677 1.00000
  Pd2 Pd 0.38535 0.75508 0.29323 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
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