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HEAS Data Platform · Materials Science Database

TmNi2H8Pd

Alexandria ALEX

Alex-ID: agm007160752 · Space group: P-1 (#2)

Basic Information

Formula
TmNi2H8Pd
Alex-ID
agm007160752
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
95.63
ų
Cell a
4.6969
Å
Cell b
4.6209
Å
Cell c
5.5898
Å
α angle
54.40
°
β angle
78.03
°
γ angle
76.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmNi2H8Pd
Tm
1.00 · 8.3%
Ni
2.00 · 16.7%
H
8.00 · 66.7%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0912
eV/atom
Formation energy
-0.2653
eV/atom
Corrected total energy
-50.3333
eV
Raw total energy
-50.3333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0914
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

Tm(NiH3)2 H4Pd HPd

Computed at

2025-05-28 05:36:49

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: agm007160752).

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 agm007160752
data_agm007160752
_cell_length_a     4.69691
_cell_length_b     4.62089
_cell_length_c     5.58981
_cell_angle_alpha  54.39588
_cell_angle_beta   78.02511
_cell_angle_gamma  76.86366
_cell_volume       95.62581
_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 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.26036 0.34734 0.12638 1.00000
  Ni2 Ni 0.73964 0.65266 0.87362 1.00000
  H1 H 0.29532 0.15656 0.45504 1.00000
  H2 H 0.61039 0.27008 0.01297 1.00000
  H3 H 0.70468 0.84344 0.54496 1.00000
  H4 H 0.89418 0.54346 0.16746 1.00000
  H5 H 0.10582 0.45654 0.83254 1.00000
  H6 H 0.14649 0.96996 0.28570 1.00000
  H7 H 0.85351 0.03004 0.71430 1.00000
  H8 H 0.38961 0.72992 0.98703 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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