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TmH11Pd5

Alexandria ALEX

Alex-ID: agm006565321 · Space group: P-1 (#2)

Basic Information

Formula
TmH11Pd5
Alex-ID
agm006565321
Elements
3
Sites
17
Space group
P-1 (#2)
Crystal system
triclinic
Volume
156.84
ų
Cell a
5.4306
Å
Cell b
7.4105
Å
Cell c
5.9459
Å
α angle
120.57
°
β angle
97.52
°
γ angle
118.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmH11Pd5
Tm
1.00 · 5.9%
H
11.00 · 64.7%
Pd
5.00 · 29.4%

Energy & Stability

Energy above hull
0.1137
eV/atom
Formation energy
-0.1826
eV/atom
Corrected total energy
-69.1768
eV
Raw total energy
-69.1768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2619
eV
DOS at Fermi level
1.0689
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C11_6_spg12

Decomposition

Tm(HPd)4 H4Pd TmH3

Computed at

2024-02-26 10:34:20

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: agm006565321).

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 agm006565321
data_agm006565321
_cell_length_a     5.43061
_cell_length_b     7.41047
_cell_length_c     5.94587
_cell_angle_alpha  120.57268
_cell_angle_beta   97.52244
_cell_angle_gamma  118.69620
_cell_volume       156.84393
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.72578 0.39215 0.02879 1.00000
  H2 H 0.27422 0.60785 0.97121 1.00000
  H3 H 0.86459 0.33790 0.53296 1.00000
  H4 H 0.13541 0.66210 0.46704 1.00000
  H5 H 0.29748 0.98077 0.37634 1.00000
  H6 H 0.70252 0.01923 0.62366 1.00000
  H7 H 0.50000 0.00000 0.00000 1.00000
  H8 H 0.42886 0.51070 0.32195 1.00000
  H9 H 0.57114 0.48930 0.67805 1.00000
  H10 H 0.81483 0.85962 0.24340 1.00000
  H11 H 0.18517 0.14038 0.75660 1.00000
  Pd1 Pd 0.28375 0.53442 0.58862 1.00000
  Pd2 Pd 0.71625 0.46558 0.41138 1.00000
  Pd3 Pd 0.42218 0.02750 0.72545 1.00000
  Pd4 Pd 0.57782 0.97250 0.27455 1.00000
  Pd5 Pd 0.50000 0.50000 0.00000 1.00000
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