Navigation

HEAS Data Platform · Materials Science Database

TbH6Pd

Alexandria ALEX

Alex-ID: agm076139637 · Space group: Fmm2 (#42)

Basic Information

Formula
TbH6Pd
Alex-ID
agm076139637
Elements
3
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
66.96
ų
Cell a
4.5796
Å
Cell b
4.5796
Å
Cell c
4.5672
Å
α angle
59.33
°
β angle
120.67
°
γ angle
91.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbH6Pd
Tb
1.00 · 12.5%
H
6.00 · 75.0%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2109
eV/atom
Formation energy
-0.2013
eV/atom
Corrected total energy
-30.8736
eV
Raw total energy
-30.8736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_4_spg166

Decomposition

TbH4Pd3 H4Pd TbH3

Computed at

2025-05-27 04:35:30

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: agm076139637).

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 agm076139637
data_agm076139637
_cell_length_a     4.57961
_cell_length_b     4.57961
_cell_length_c     4.56723
_cell_angle_alpha  59.33323
_cell_angle_beta   120.66677
_cell_angle_gamma  91.02551
_cell_volume       66.96254
_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
  Tb1 Tb 0.57165 0.42835 0.12431 1.00000
  H1 H 0.16702 0.20474 0.77445 1.00000
  H2 H 0.79526 0.83298 0.77445 1.00000
  H3 H 0.68278 0.31722 0.74276 1.00000
  H4 H 0.06514 0.93486 0.50774 1.00000
  H5 H 0.51779 0.85087 0.48159 1.00000
  H6 H 0.14913 0.48221 0.48159 1.00000
  Pd1 Pd 0.05838 0.94162 0.12625 1.00000
Get direct link