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TmH8Pd2Au

Alexandria ALEX

Alex-ID: agm007572964 · Space group: P1 (#1)

Basic Information

Formula
TmH8Pd2Au
Alex-ID
agm007572964
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
122.75
ų
Cell a
3.6426
Å
Cell b
5.6310
Å
Cell c
6.9302
Å
α angle
118.21
°
β angle
95.05
°
γ angle
96.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmH8Pd2Au
Tm
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1293
eV/atom
Formation energy
-0.1909
eV/atom
Corrected total energy
-46.3434
eV
Raw total energy
-46.3434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2636
eV
DOS at Fermi level
0.4595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

H6Au TmH3 Tm(HPd)4 TmAu4

Computed at

2025-05-28 04:09:27

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: agm007572964).

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 agm007572964
data_agm007572964
_cell_length_a     3.64256
_cell_length_b     5.63096
_cell_length_c     6.93018
_cell_angle_alpha  118.20559
_cell_angle_beta   95.05499
_cell_angle_gamma  96.65401
_cell_volume       122.75425
_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 0.55270 0.96030 0.60168 1.00000
  H1 H 0.99313 0.78053 0.41387 1.00000
  H2 H 0.45467 0.30642 0.91959 1.00000
  H3 H 0.06476 0.19587 0.57588 1.00000
  H4 H 0.51562 0.72532 0.09918 1.00000
  H5 H 0.44586 0.52213 0.53993 1.00000
  H6 H 0.51305 0.50950 0.42558 1.00000
  H7 H 0.06651 0.73453 0.73424 1.00000
  H8 H 0.90044 0.26137 0.22334 1.00000
  Pd1 Pd 0.24070 0.49233 0.81993 1.00000
  Pd2 Pd 0.76371 0.51788 0.16093 1.00000
  Au1 Au 0.98883 0.99383 0.98584 1.00000
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