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La5TlHg6

Alexandria ALEX

Alex-ID: agm006111864 · Space group: Immm (#71)

Basic Information

Formula
La5TlHg6
Alex-ID
agm006111864
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
355.56
ų
Cell a
5.3990
Å
Cell b
7.9476
Å
Cell c
9.5782
Å
α angle
114.51
°
β angle
106.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5TlHg6
Tl
1.00 · 8.3%
Hg
6.00 · 50.0%
La
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-0.4319
eV/atom
Corrected total energy
-34.3517
eV
Raw total energy
-34.3517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
12.0486
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

La3Hg4 La3Tl5 LaTlHg

Computed at

2023-08-29 17:50:50.711596

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: agm006111864).

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 agm006111864
data_agm006111864
_cell_length_a     5.39900
_cell_length_b     7.94759
_cell_length_c     9.57821
_cell_angle_alpha  114.51155
_cell_angle_beta   106.36973
_cell_angle_gamma  90.00045
_cell_volume       355.56048
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.82686 0.55988 0.65371 1.00000
  Hg2 Hg 0.82685 0.09384 0.65371 1.00000
  Hg3 Hg 0.49999 0.71761 1.00000 1.00000
  Hg4 Hg 0.50001 0.28239 0.00000 1.00000
  Hg5 Hg 0.17315 0.90616 0.34629 1.00000
  Hg6 Hg 0.17314 0.44012 0.34629 1.00000
  La1 La 0.63943 0.13943 0.27886 1.00000
  La2 La 0.31956 0.31956 0.63911 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  La4 La 0.68044 0.68044 0.36089 1.00000
  La5 La 0.36057 0.86057 0.72114 1.00000
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