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TmH7(PdAu)2

Alexandria ALEX

Alex-ID: agm006708239 · Space group: Cmmm (#65)

Basic Information

Formula
TmH7(PdAu)2
Alex-ID
agm006708239
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
134.19
ų
Cell a
10.4207
Å
Cell b
10.4207
Å
Cell c
3.5791
Å
α angle
89.90
°
β angle
90.10
°
γ angle
159.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmH7(PdAu)2
Tm
1.00 · 8.3%
H
7.00 · 58.3%
Pd
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1144
eV/atom
Formation energy
-0.2086
eV/atom
Corrected total energy
-46.5935
eV
Raw total energy
-46.5935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0356
eV
DOS at Fermi level
1.2100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_10_spg44

Decomposition

H6Au TmH3 Tm(HPd)4 TmAu4

Computed at

2025-05-27 21:19:03

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: agm006708239).

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 agm006708239
data_agm006708239
_cell_length_a     10.42072
_cell_length_b     10.42072
_cell_length_c     3.57915
_cell_angle_alpha  89.90122
_cell_angle_beta   90.09878
_cell_angle_gamma  159.80269
_cell_volume       134.18770
_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 0.99985 0.99985 0.00000 1.00000
  H1 H 0.43125 0.56889 1.00000 1.00000
  H2 H 0.68773 0.30320 0.50066 1.00000
  H3 H 0.07118 0.92806 0.50055 1.00000
  H4 H 0.56889 0.43125 0.00000 1.00000
  H5 H 0.30320 0.68773 0.49934 1.00000
  H6 H 0.92806 0.07118 0.49945 1.00000
  H7 H 0.50010 0.50010 0.50000 1.00000
  Pd1 Pd 0.41289 0.58627 0.49995 1.00000
  Pd2 Pd 0.58627 0.41289 0.50005 1.00000
  Au1 Au 0.29960 0.69089 0.99912 1.00000
  Au2 Au 0.69089 0.29960 0.00088 1.00000
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