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Tb(PuHg4)2

Alexandria ALEX

Alex-ID: agm005993284 · Space group: Immm (#71)

Basic Information

Formula
Tb(PuHg4)2
Alex-ID
agm005993284
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
283.75
ų
Cell a
5.2362
Å
Cell b
7.5895
Å
Cell c
8.4978
Å
α angle
116.50
°
β angle
107.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(PuHg4)2
Tb
1.00 · 9.1%
Pu
2.00 · 18.2%
Hg
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0905
eV/atom
Formation energy
-0.1016
eV/atom
Corrected total energy
-37.3013
eV
Raw total energy
-37.3013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
31.9653
Total magnetisation
11.4345
μB

Additional Information

Prototype ID

AB2C8_1522_spg12

Decomposition

TbHg3 PuHg2 Hg

Computed at

2023-10-01 10:23:33

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: agm005993284).

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 agm005993284
data_agm005993284
_cell_length_a     5.23625
_cell_length_b     7.58954
_cell_length_c     8.49775
_cell_angle_alpha  116.50088
_cell_angle_beta   107.94452
_cell_angle_gamma  90.00003
_cell_volume       283.74854
_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
  Pu1 Pu 0.20105 0.70088 0.40209 1.00000
  Pu2 Pu 0.79895 0.29912 0.59791 1.00000
  Hg1 Hg 0.64042 0.84265 0.28085 1.00000
  Hg2 Hg 0.35978 0.56188 0.71956 1.00000
  Hg3 Hg 0.15426 0.15417 0.30852 1.00000
  Hg4 Hg 0.99999 0.29221 0.99998 1.00000
  Hg5 Hg 0.84574 0.84583 0.69148 1.00000
  Hg6 Hg 0.64022 0.43812 0.28044 1.00000
  Hg7 Hg 0.35958 0.15735 0.71915 1.00000
  Hg8 Hg 0.00001 0.70778 0.00002 1.00000
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