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La4Sn2Hg

Alexandria ALEX

Alex-ID: agm005998063 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
La4Sn2Hg
Alex-ID
agm005998063
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
235.24
ų
Cell a
5.3259
Å
Cell b
6.7462
Å
Cell c
6.7462
Å
α angle
103.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Sn2Hg
La
4.00 · 57.1%
Sn
2.00 · 28.6%
Hg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1225
eV/atom
Formation energy
-0.5431
eV/atom
Corrected total energy
-31.8778
eV
Raw total energy
-31.8778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
7.7444
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_2467_spg65

Decomposition

La5Sn3 La4Sn3 LaHg

Computed at

2023-10-16 01:40:53

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: agm005998063).

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 agm005998063
data_agm005998063
_cell_length_a     5.32589
_cell_length_b     6.74617
_cell_length_c     6.74617
_cell_angle_alpha  103.94761
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.23905
_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 0.75376 0.75376 1.00000
  La2 La 0.00000 0.24624 0.24624 1.00000
  La3 La 0.50000 0.00000 0.50000 1.00000
  La4 La 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.00000 0.75073 0.24927 1.00000
  Sn2 Sn 0.00000 0.24927 0.75073 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
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