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LaHg

Alexandria ALEX

Alex-ID: agm004465447 · Space group: P6_3/m (#176)

Basic Information

Formula
LaHg
Alex-ID
agm004465447
Elements
2
Sites
12
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
390.96
ų
Cell a
8.9077
Å
Cell b
8.9077
Å
Cell c
5.6894
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaHg
La
6.00 · 50.0%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2010
eV/atom
Formation energy
-0.2714
eV/atom
Corrected total energy
-34.9867
eV
Raw total energy
-34.9867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0943
eV
DOS at Fermi level
7.9364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2164_spg176

Decomposition

LaHg

Computed at

2022-05-30 08:18:53.648946

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: agm004465447).

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 agm004465447
data_agm004465447
_cell_length_a     8.90770
_cell_length_b     8.90770
_cell_length_c     5.68944
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       390.95913
_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 0.78947 0.11715 0.25000 1.00000
  La2 La 0.67232 0.78947 0.75000 1.00000
  La3 La 0.88285 0.67232 0.25000 1.00000
  La4 La 0.21053 0.88285 0.75000 1.00000
  La5 La 0.32768 0.21053 0.25000 1.00000
  La6 La 0.11715 0.32768 0.75000 1.00000
  Hg1 Hg 0.12054 0.49431 0.25000 1.00000
  Hg2 Hg 0.62623 0.12054 0.75000 1.00000
  Hg3 Hg 0.50569 0.62623 0.25000 1.00000
  Hg4 Hg 0.87946 0.50569 0.75000 1.00000
  Hg5 Hg 0.37377 0.87946 0.25000 1.00000
  Hg6 Hg 0.49431 0.37377 0.75000 1.00000
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