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La6Hg5Bi

Alexandria ALEX

Alex-ID: agm006117375 · Space group: Immm (#71)

Basic Information

Formula
La6Hg5Bi
Alex-ID
agm006117375
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
365.18
ų
Cell a
5.5624
Å
Cell b
7.8247
Å
Cell c
9.6686
Å
α angle
113.87
°
β angle
106.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Hg5Bi
La
6.00 · 50.0%
Bi
1.00 · 8.3%
Hg
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0333
eV/atom
Formation energy
-0.5365
eV/atom
Corrected total energy
-41.6882
eV
Raw total energy
-41.6882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
14.3340
Total magnetisation
1.6830
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

LaHg LaBi

Computed at

2023-09-17 06:52:28.276293

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: agm006117375).

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 agm006117375
data_agm006117375
_cell_length_a     5.56235
_cell_length_b     7.82474
_cell_length_c     9.66863
_cell_angle_alpha  113.86913
_cell_angle_beta   106.76390
_cell_angle_gamma  89.99942
_cell_volume       365.18325
_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 0.83299 0.58311 0.66626 1.00000
  La2 La 0.83299 0.08315 0.66625 1.00000
  La3 La 0.49999 0.74944 0.00001 1.00000
  La4 La 0.50001 0.25056 0.99999 1.00000
  La5 La 0.16701 0.91685 0.33375 1.00000
  La6 La 0.16701 0.41689 0.33374 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.67484 0.17459 0.34916 1.00000
  Hg2 Hg 0.33355 0.33319 0.66638 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.66645 0.66681 0.33362 1.00000
  Hg5 Hg 0.32516 0.82541 0.65084 1.00000
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