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La4Hg5

Alexandria ALEX

Alex-ID: agm005503029 · Space group: I4/mmm (#139)

Basic Information

Formula
La4Hg5
Alex-ID
agm005503029
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
266.68
ų
Cell a
7.6032
Å
Cell b
7.6032
Å
Cell c
7.6032
Å
α angle
96.80
°
β angle
96.80
°
γ angle
139.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Hg5
La
4.00 · 44.4%
Hg
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1569
eV/atom
Formation energy
-0.3170
eV/atom
Corrected total energy
-24.3674
eV
Raw total energy
-24.3674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
8.5521
Total magnetisation
0.3858
μB

Additional Information

Prototype ID

A4B5_52_spg139

Decomposition

LaHg La3Hg4

Computed at

2023-03-19 13:35:33.466148

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: agm005503029).

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 agm005503029
data_agm005503029
_cell_length_a     7.60317
_cell_length_b     7.60317
_cell_length_c     7.60317
_cell_angle_alpha  96.80127
_cell_angle_beta   96.80127
_cell_angle_gamma  139.74251
_cell_volume       266.68322
_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 0.68955 0.00000 0.68955 1.00000
  La2 La 0.31045 0.00000 0.31045 1.00000
  La3 La 0.00000 0.31045 0.31045 1.00000
  La4 La 0.00000 0.68955 0.68955 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.66592 0.33408 0.00000 1.00000
  Hg3 Hg 0.33408 0.66592 0.00000 1.00000
  Hg4 Hg 0.33408 0.33408 0.66816 1.00000
  Hg5 Hg 0.66592 0.66592 0.33184 1.00000
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