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TbHg(H4Pd)2

Alexandria ALEX

Alex-ID: agm007482933 · Space group: P-1 (#2)

Basic Information

Formula
TbHg(H4Pd)2
Alex-ID
agm007482933
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
126.83
ų
Cell a
4.4697
Å
Cell b
5.4560
Å
Cell c
6.7463
Å
α angle
112.27
°
β angle
105.81
°
γ angle
110.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHg(H4Pd)2
Tb
1.00 · 8.3%
Hg
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2331
eV/atom
Formation energy
-0.1033
eV/atom
Corrected total energy
-42.5367
eV
Raw total energy
-42.5367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_37_spg148

Decomposition

H4Pd TbH4Pd3 HgH4 TbH3

Computed at

2025-05-27 08:33:54

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: agm007482933).

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 agm007482933
data_agm007482933
_cell_length_a     4.46972
_cell_length_b     5.45600
_cell_length_c     6.74627
_cell_angle_alpha  112.27252
_cell_angle_beta   105.81354
_cell_angle_gamma  110.01112
_cell_volume       126.82962
_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 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.55469 0.81299 0.77474 1.00000
  H2 H 0.41896 0.66233 0.10944 1.00000
  H3 H 0.44531 0.18701 0.22526 1.00000
  H4 H 0.58104 0.33767 0.89056 1.00000
  H5 H 0.88285 0.77354 0.50534 1.00000
  H6 H 0.11715 0.22646 0.49466 1.00000
  H7 H 0.05645 0.47889 0.29362 1.00000
  H8 H 0.94355 0.52111 0.70638 1.00000
  Pd1 Pd 0.72357 0.54571 0.21355 1.00000
  Pd2 Pd 0.27643 0.45429 0.78645 1.00000
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