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La(TbHg2)4

Alexandria ALEX

Alex-ID: agm097753379 · Space group: P1 (#1)

Basic Information

Formula
La(TbHg2)4
Alex-ID
agm097753379
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
342.15
ų
Cell a
5.2373
Å
Cell b
7.9300
Å
Cell c
11.0528
Å
α angle
56.86
°
β angle
99.01
°
γ angle
74.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(TbHg2)4
La
1.00 · 7.7%
Tb
4.00 · 30.8%
Hg
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0815
eV/atom
Formation energy
-0.3474
eV/atom
Corrected total energy
-30.8611
eV
Raw total energy
-30.8611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1498_spg1

Decomposition

Tb3Hg4 LaHg2 Tb3Hg5

Computed at

2025-06-16 09:48:04

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: agm097753379).

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 agm097753379
data_agm097753379
_cell_length_a     5.23731
_cell_length_b     7.92995
_cell_length_c     11.05280
_cell_angle_alpha  56.86229
_cell_angle_beta   99.01311
_cell_angle_gamma  74.17416
_cell_volume       342.14516
_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
  La1 La 0.77584 0.03492 0.85289 1.00000
  Tb1 Tb 0.18200 0.82714 0.24093 1.00000
  Tb2 Tb 0.67851 0.44421 0.96901 1.00000
  Tb3 Tb 0.94315 0.50278 0.54420 1.00000
  Tb4 Tb 0.09267 0.12775 0.40059 1.00000
  Hg1 Hg 0.61582 0.02770 0.27048 1.00000
  Hg2 Hg 0.70860 0.64731 0.18406 1.00000
  Hg3 Hg 0.84702 0.78820 0.67147 1.00000
  Hg4 Hg 0.52442 0.31157 0.47042 1.00000
  Hg5 Hg 0.42250 0.59986 0.63010 1.00000
  Hg6 Hg 0.21070 0.50972 0.10031 1.00000
  Hg7 Hg 0.22549 0.22204 0.92706 1.00000
  Hg8 Hg 0.27328 0.95680 0.73848 1.00000
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