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TbH7Pd5

Alexandria ALEX

Alex-ID: agm007348755 · Space group: P1 (#1)

Basic Information

Formula
TbH7Pd5
Alex-ID
agm007348755
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
127.76
ų
Cell a
5.7392
Å
Cell b
5.7438
Å
Cell c
5.6039
Å
α angle
120.73
°
β angle
88.63
°
γ angle
121.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbH7Pd5
Tb
1.00 · 7.7%
H
7.00 · 53.8%
Pd
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-0.3543
eV/atom
Corrected total energy
-57.8809
eV
Raw total energy
-57.8809
eV

Electronic Structure

Indirect band gap
0.0958
eV
Direct band gap
0.3082
eV
DOS at Fermi level
0.5001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_168_spg1

Decomposition

Tb(HPd)4 H4Pd HPd

Computed at

2024-04-22 09:28:10.093593

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: agm007348755).

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 agm007348755
data_agm007348755
_cell_length_a     5.73923
_cell_length_b     5.74383
_cell_length_c     5.60390
_cell_angle_alpha  120.72882
_cell_angle_beta   88.63286
_cell_angle_gamma  121.48313
_cell_volume       127.76382
_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 0.20090 0.00461 0.28315 1.00000
  H1 H 0.21882 0.03802 0.76178 1.00000
  H2 H 0.54458 0.80736 0.90965 1.00000
  H3 H 0.00723 0.32759 0.40234 1.00000
  H4 H 0.02427 0.29518 0.92646 1.00000
  H5 H 0.72496 0.53985 0.84680 1.00000
  H6 H 0.61106 0.50575 0.30412 1.00000
  H7 H 0.47578 0.84553 0.37914 1.00000
  Pd1 Pd 0.78071 0.31053 0.16459 1.00000
  Pd2 Pd 0.82041 0.25082 0.63724 1.00000
  Pd3 Pd 0.31617 0.75198 0.63651 1.00000
  Pd4 Pd 0.83881 0.81447 0.72886 1.00000
  Pd5 Pd 0.43630 0.50831 0.01937 1.00000
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