Navigation

HEAS Data Platform · Materials Science Database

TbIn(H2Pd)3

Alexandria ALEX

Alex-ID: agm006835639 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
TbIn(H2Pd)3
Alex-ID
agm006835639
Elements
4
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
122.60
ų
Cell a
4.9912
Å
Cell b
4.9912
Å
Cell c
5.0597
Å
α angle
80.94
°
β angle
99.06
°
γ angle
87.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbIn(H2Pd)3
Tb
1.00 · 9.1%
In
1.00 · 9.1%
H
6.00 · 54.5%
Pd
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2115
eV/atom
Formation energy
-0.2542
eV/atom
Corrected total energy
-45.2153
eV
Raw total energy
-45.2153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1119
eV
DOS at Fermi level
3.5646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D6_128_spg146

Decomposition

InHPd3 TbH3 H2

Computed at

2025-05-27 20:09:32

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: agm006835639).

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 agm006835639
data_agm006835639
_cell_length_a     4.99115
_cell_length_b     4.99115
_cell_length_c     5.05969
_cell_angle_alpha  80.93906
_cell_angle_beta   99.06094
_cell_angle_gamma  87.39142
_cell_volume       122.59900
_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 0.58407 0.41593 0.49690 1.00000
  In1 In 0.97069 0.02931 0.93784 1.00000
  H1 H 0.70827 0.61099 0.08024 1.00000
  H2 H 0.07738 0.28291 0.41926 1.00000
  H3 H 0.71709 0.92262 0.41926 1.00000
  H4 H 0.38901 0.29173 0.08024 1.00000
  H5 H 0.03533 0.58333 0.72204 1.00000
  H6 H 0.41667 0.96467 0.72204 1.00000
  Pd1 Pd 0.06390 0.49275 0.09416 1.00000
  Pd2 Pd 0.50725 0.93610 0.09416 1.00000
  Pd3 Pd 0.10256 0.89744 0.49544 1.00000
Get direct link