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La3SnHg2

Alexandria ALEX

Alex-ID: agm034507457 · Space group: Cmmm (#65)

Basic Information

Formula
La3SnHg2
Alex-ID
agm034507457
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
363.02
ų
Cell a
8.7450
Å
Cell b
8.7450
Å
Cell c
7.9233
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3SnHg2
La
6.00 · 50.0%
Sn
2.00 · 16.7%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-0.5751
eV/atom
Corrected total energy
-45.9147
eV
Raw total energy
-45.9147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
13.2343
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2C3_4644_spg2

Decomposition

La3Hg4 La4Sn3 LaHg

Computed at

2025-04-15 09:50:23

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: agm034507457).

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 agm034507457
data_agm034507457
_cell_length_a     8.74502
_cell_length_b     8.74502
_cell_length_c     7.92333
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.19473
_cell_volume       363.01699
_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 0.83124 0.16876 0.75338 1.00000
  La2 La 0.50000 0.50000 0.25369 1.00000
  La3 La 0.16876 0.83124 0.24662 1.00000
  La4 La 0.83124 0.16876 0.24662 1.00000
  La5 La 0.16876 0.83124 0.75338 1.00000
  La6 La 0.50000 0.50000 0.74631 1.00000
  Sn1 Sn 0.33955 0.66045 0.00000 1.00000
  Sn2 Sn 0.66045 0.33955 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Hg3 Hg 0.33357 0.66643 0.50000 1.00000
  Hg4 Hg 0.66643 0.33357 0.50000 1.00000
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