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TbH3Pd5

Alexandria ALEX

Alex-ID: agm006438596 · Space group: Cm (#8)

Basic Information

Formula
TbH3Pd5
Alex-ID
agm006438596
Elements
3
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
223.99
ų
Cell a
5.9299
Å
Cell b
5.9299
Å
Cell c
7.7284
Å
α angle
77.69
°
β angle
77.69
°
γ angle
58.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbH3Pd5
Tb
2.00 · 11.1%
H
6.00 · 33.3%
Pd
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0502
eV/atom
Formation energy
-0.4490
eV/atom
Corrected total energy
-88.7136
eV
Raw total energy
-88.7136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0933
eV
DOS at Fermi level
4.9343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_206_spg12

Decomposition

Tb(HPd)4 Tb3H2Pd9 HPd

Computed at

2024-02-27 12:35:57.835714

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: agm006438596).

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 agm006438596
data_agm006438596
_cell_length_a     5.92990
_cell_length_b     5.92990
_cell_length_c     7.72842
_cell_angle_alpha  77.68626
_cell_angle_beta   77.68626
_cell_angle_gamma  58.20248
_cell_volume       223.98754
_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 0.84315 0.84315 0.32223 1.00000
  Tb2 Tb 0.14375 0.14375 0.67228 1.00000
  H1 H 0.38897 0.38897 0.10763 1.00000
  H2 H 0.34228 0.34228 0.79474 1.00000
  H3 H 0.06273 0.06273 0.09057 1.00000
  H4 H 0.01216 0.01216 0.47225 1.00000
  H5 H 0.61396 0.61396 0.88298 1.00000
  H6 H 0.65401 0.65401 0.19495 1.00000
  Pd1 Pd 0.64492 0.13261 0.65748 1.00000
  Pd2 Pd 0.24599 0.74925 0.99366 1.00000
  Pd3 Pd 0.24530 0.24530 0.02018 1.00000
  Pd4 Pd 0.62717 0.62717 0.64769 1.00000
  Pd5 Pd 0.35793 0.35793 0.34754 1.00000
  Pd6 Pd 0.75762 0.75762 0.97203 1.00000
  Pd7 Pd 0.13261 0.64492 0.65748 1.00000
  Pd8 Pd 0.74925 0.24599 0.99366 1.00000
  Pd9 Pd 0.34573 0.84938 0.33560 1.00000
  Pd10 Pd 0.84938 0.34573 0.33560 1.00000
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