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La2Hg

Alexandria ALEX

Alex-ID: agm005461520 · Space group: I4_1/amd (#141)

Basic Information

Formula
La2Hg
Alex-ID
agm005461520
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
198.65
ų
Cell a
13.5701
Å
Cell b
13.5701
Å
Cell c
13.5701
Å
α angle
163.62
°
β angle
163.62
°
γ angle
23.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Hg
La
4.00 · 66.7%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1421
eV/atom
Formation energy
-0.1840
eV/atom
Corrected total energy
-21.5353
eV
Raw total energy
-21.5353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
8.2068
Total magnetisation
0.0053
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

La2Hg

Computed at

2023-03-21 09:25:38.576068

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: agm005461520).

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 agm005461520
data_agm005461520
_cell_length_a     13.57006
_cell_length_b     13.57006
_cell_length_c     13.57006
_cell_angle_alpha  163.62158
_cell_angle_beta   163.62158
_cell_angle_gamma  23.24284
_cell_volume       198.65004
_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 0.32095 0.82095 0.50000 1.00000
  La2 La 0.17905 0.67905 0.50000 1.00000
  La3 La 0.57095 0.57095 0.00000 1.00000
  La4 La 0.42905 0.42905 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
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