Navigation

HEAS Data Platform · Materials Science Database

Tb(HgPd4)2

Alexandria ALEX

Alex-ID: agm003516807 · Space group: C2/m (#12)

Basic Information

Formula
Tb(HgPd4)2
Alex-ID
agm003516807
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.46
ų
Cell a
4.9762
Å
Cell b
7.4924
Å
Cell c
8.0131
Å
α angle
62.13
°
β angle
72.03
°
γ angle
48.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(HgPd4)2
Tb
1.00 · 9.1%
Hg
2.00 · 18.2%
Pd
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1255
eV/atom
Formation energy
-0.2644
eV/atom
Corrected total energy
-49.8047
eV
Raw total energy
-49.8047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_284_spg12

Decomposition

TbHgPd6 HgPd2

Computed at

2022-03-17 03:48:57.697748

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: agm003516807).

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 agm003516807
data_agm003516807
_cell_length_a     4.97620
_cell_length_b     7.49237
_cell_length_c     8.01312
_cell_angle_alpha  62.12744
_cell_angle_beta   72.03432
_cell_angle_gamma  48.71759
_cell_volume       198.46138
_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 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.31508 0.36983 1.00000
  Hg2 Hg 1.00000 0.68492 0.63017 1.00000
  Pd1 Pd 0.76665 0.10419 0.26877 1.00000
  Pd2 Pd 0.76665 0.37297 0.73123 1.00000
  Pd3 Pd 0.25906 0.48843 0.00000 1.00000
  Pd4 Pd 0.50000 0.80525 0.38950 1.00000
  Pd5 Pd 0.50000 0.19475 0.61050 1.00000
  Pd6 Pd 0.74094 0.51157 1.00000 1.00000
  Pd7 Pd 0.23335 0.62703 0.26877 1.00000
  Pd8 Pd 0.23335 0.89581 0.73123 1.00000
Get direct link