Navigation

HEAS Data Platform · Materials Science Database

TmH7Pd12

Alexandria ALEX

Alex-ID: agm005777085 · Space group: R3 (#146)

Basic Information

Formula
TmH7Pd12
Alex-ID
agm005777085
Elements
3
Sites
20
Space group
R3 (#146)
Crystal system
trigonal
Volume
226.60
ų
Cell a
7.1025
Å
Cell b
6.5184
Å
Cell c
6.5109
Å
α angle
107.60
°
β angle
111.26
°
γ angle
111.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmH7Pd12
Tm
1.00 · 5.0%
H
7.00 · 35.0%
Pd
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-0.2704
eV/atom
Corrected total energy
-94.8719
eV
Raw total energy
-94.8719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
7.1369
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

HPd Tm2HPd6 Pd

Computed at

2023-07-10 02:10:31.747885

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: agm005777085).

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 agm005777085
data_agm005777085
_cell_length_a     7.10246
_cell_length_b     6.51835
_cell_length_c     6.51089
_cell_angle_alpha  107.60280
_cell_angle_beta   111.26053
_cell_angle_gamma  111.31879
_cell_volume       226.60475
_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 0.01651 0.00005 0.00030 1.00000
  H1 H 0.10495 0.70417 0.08097 1.00000
  H2 H 0.91023 0.08807 0.31587 1.00000
  H3 H 0.59465 0.68417 0.77195 1.00000
  H4 H 0.45670 0.00047 0.00025 1.00000
  H5 H 0.39962 0.37881 0.29567 1.00000
  H6 H 0.02006 0.91610 0.62035 1.00000
  H7 H 0.82338 0.22836 0.91143 1.00000
  Pd1 Pd 0.25218 0.53841 0.15976 1.00000
  Pd2 Pd 0.94014 0.16241 0.62312 1.00000
  Pd3 Pd 0.62877 0.76860 0.08152 1.00000
  Pd4 Pd 0.47839 0.08010 0.31151 1.00000
  Pd5 Pd 0.31727 0.37720 0.53995 1.00000
  Pd6 Pd 0.16712 0.68875 0.76940 1.00000
  Pd7 Pd 0.86005 0.31259 0.23145 1.00000
  Pd8 Pd 0.71363 0.62074 0.46170 1.00000
  Pd9 Pd 0.54768 0.91900 0.68783 1.00000
  Pd10 Pd 0.39823 0.23105 0.92000 1.00000
  Pd11 Pd 0.09288 0.84042 0.37903 1.00000
  Pd12 Pd 0.77755 0.46051 0.83793 1.00000
Get direct link