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La2Hg

Alexandria ALEX

Alex-ID: agm003199065 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
La2Hg
Alex-ID
agm003199065
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
195.57
ų
Cell a
6.4252
Å
Cell b
6.3842
Å
Cell c
6.3842
Å
α angle
104.67
°
β angle
120.21
°
γ angle
59.79
°

Composition

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

Energy & Stability

Energy above hull
0.0831
eV/atom
Formation energy
-0.2429
eV/atom
Corrected total energy
-21.8893
eV
Raw total energy
-21.8893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
11.6475
Total magnetisation
0.0677
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

La2Hg

Computed at

2021-12-03 02:03:02.101667

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: agm003199065).

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 agm003199065
data_agm003199065
_cell_length_a     6.42515
_cell_length_b     6.38420
_cell_length_c     6.38420
_cell_angle_alpha  104.66794
_cell_angle_beta   120.21236
_cell_angle_gamma  59.78759
_cell_volume       195.56520
_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
  Hg1 Hg 0.25000 0.00000 0.00000 1.00000
  Hg2 Hg 0.75000 0.00000 0.00000 1.00000
  La1 La 0.15702 0.18597 0.50000 1.00000
  La2 La 0.34298 0.50000 0.18597 1.00000
  La3 La 0.65702 0.50000 0.81403 1.00000
  La4 La 0.84298 0.81403 0.50000 1.00000
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