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Tb3PuHg6

Alexandria ALEX

Alex-ID: agm006092227 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Tb3PuHg6
Alex-ID
agm006092227
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
510.30
ų
Cell a
5.1963
Å
Cell b
9.1827
Å
Cell c
11.2608
Å
α angle
108.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3PuHg6
Tb
6.00 · 30.0%
Pu
2.00 · 10.0%
Hg
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
-0.3070
eV/atom
Corrected total energy
-66.9298
eV
Raw total energy
-66.9298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
27.4238
Total magnetisation
12.1344
μB

Additional Information

Prototype ID

AB3C6_1096_spg11

Decomposition

Tb3Hg5 PuHg2 Pu

Computed at

2023-09-22 14:11:56

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: agm006092227).

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 agm006092227
data_agm006092227
_cell_length_a     5.19629
_cell_length_b     9.18265
_cell_length_c     11.26082
_cell_angle_alpha  108.24724
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       510.29871
_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 0.25000 0.52377 0.38085 1.00000
  Tb2 Tb 0.75000 0.47623 0.61915 1.00000
  Tb3 Tb 0.25000 0.35443 0.79441 1.00000
  Tb4 Tb 0.75000 0.64557 0.20559 1.00000
  Tb5 Tb 0.25000 0.77449 0.98378 1.00000
  Tb6 Tb 0.75000 0.22551 0.01622 1.00000
  Pu1 Pu 0.25000 0.94739 0.59209 1.00000
  Pu2 Pu 0.75000 0.05261 0.40791 1.00000
  Hg1 Hg 0.25000 0.46890 0.08448 1.00000
  Hg2 Hg 0.75000 0.53110 0.91552 1.00000
  Hg3 Hg 0.25000 0.14658 0.19070 1.00000
  Hg4 Hg 0.75000 0.85342 0.80930 1.00000
  Hg5 Hg 0.25000 0.65597 0.69119 1.00000
  Hg6 Hg 0.75000 0.34403 0.30881 1.00000
  Hg7 Hg 0.25000 0.26129 0.50206 1.00000
  Hg8 Hg 0.75000 0.73871 0.49794 1.00000
  Hg9 Hg 0.25000 0.83773 0.28879 1.00000
  Hg10 Hg 0.75000 0.16227 0.71121 1.00000
  Hg11 Hg 0.25000 0.06566 0.88973 1.00000
  Hg12 Hg 0.75000 0.93434 0.11027 1.00000
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