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La(TbHg4)2

Alexandria ALEX

Alex-ID: agm005992678 · Space group: Immm (#71)

Basic Information

Formula
La(TbHg4)2
Alex-ID
agm005992678
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
286.07
ų
Cell a
5.1926
Å
Cell b
7.2707
Å
Cell c
8.7960
Å
α angle
114.41
°
β angle
107.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(TbHg4)2
La
1.00 · 9.1%
Tb
2.00 · 18.2%
Hg
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-0.2923
eV/atom
Corrected total energy
-20.2946
eV
Raw total energy
-20.2946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0236
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1013_spg71

Decomposition

TbHg2 TbHg3 LaHg3

Computed at

2023-10-20 15:15:42

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: agm005992678).

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 agm005992678
data_agm005992678
_cell_length_a     5.19265
_cell_length_b     7.27066
_cell_length_c     8.79604
_cell_angle_alpha  114.41105
_cell_angle_beta   107.16772
_cell_angle_gamma  90.00002
_cell_volume       286.07070
_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 0.50000 0.00000 0.00000 1.00000
  Tb1 Tb 0.18610 0.68609 0.37221 1.00000
  Tb2 Tb 0.81390 0.31391 0.62779 1.00000
  Hg1 Hg 0.65650 0.87294 0.31300 1.00000
  Hg2 Hg 0.34350 0.55994 0.68701 1.00000
  Hg3 Hg 0.15735 0.15734 0.31470 1.00000
  Hg4 Hg 1.00000 0.29371 1.00000 1.00000
  Hg5 Hg 0.84265 0.84266 0.68530 1.00000
  Hg6 Hg 0.65650 0.44006 0.31299 1.00000
  Hg7 Hg 0.34350 0.12706 0.68700 1.00000
  Hg8 Hg 0.00000 0.70629 0.00000 1.00000
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