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La(Sn4Hg3)2

Alexandria ALEX

Alex-ID: agm072986276 · Space group: R-3 (#148)

Basic Information

Formula
La(Sn4Hg3)2
Alex-ID
agm072986276
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
449.29
ų
Cell a
7.6788
Å
Cell b
7.6788
Å
Cell c
7.6788
Å
α angle
94.01
°
β angle
94.01
°
γ angle
94.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Sn4Hg3)2
La
1.00 · 6.7%
Sn
8.00 · 53.3%
Hg
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1650
eV/atom
Formation energy
0.0110
eV/atom
Corrected total energy
-38.9500
eV
Raw total energy
-38.9500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3704
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_110_spg166

Decomposition

LaSn3 Hg Sn

Computed at

2024-10-07 09:17:52.371427

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: agm072986276).

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 agm072986276
data_agm072986276
_cell_length_a     7.67885
_cell_length_b     7.67885
_cell_length_c     7.67885
_cell_angle_alpha  94.00927
_cell_angle_beta   94.00927
_cell_angle_gamma  94.00927
_cell_volume       449.29251
_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 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.63741 0.63741 0.63741 1.00000
  Sn2 Sn 0.36259 0.36259 0.36259 1.00000
  Sn3 Sn 0.01148 0.58745 0.82101 1.00000
  Sn4 Sn 0.58745 0.82101 0.01148 1.00000
  Sn5 Sn 0.82101 0.01148 0.58745 1.00000
  Sn6 Sn 0.98852 0.41255 0.17899 1.00000
  Sn7 Sn 0.41255 0.17899 0.98852 1.00000
  Sn8 Sn 0.17899 0.98852 0.41255 1.00000
  Hg1 Hg 0.83633 0.70935 0.31949 1.00000
  Hg2 Hg 0.70935 0.31949 0.83633 1.00000
  Hg3 Hg 0.31949 0.83633 0.70935 1.00000
  Hg4 Hg 0.16367 0.29065 0.68051 1.00000
  Hg5 Hg 0.29065 0.68051 0.16367 1.00000
  Hg6 Hg 0.68051 0.16367 0.29065 1.00000
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