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LiLaMg2Hg5

Alexandria ALEX

Alex-ID: agm005178590 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
LiLaMg2Hg5
Alex-ID
agm005178590
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
226.48
ų
Cell a
4.8245
Å
Cell b
6.5981
Å
Cell c
8.2051
Å
α angle
113.71
°
β angle
107.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLaMg2Hg5
Li
1.00 · 11.1%
La
1.00 · 11.1%
Mg
2.00 · 22.2%
Hg
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1792
eV/atom
Formation energy
-0.1599
eV/atom
Corrected total energy
-13.2741
eV
Raw total energy
-13.2741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
4.3553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

LiMgHg2 La2MgHg5 LiMg2Hg3

Computed at

2023-01-09 12:44:41.840301

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: agm005178590).

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 agm005178590
data_agm005178590
_cell_length_a     4.82449
_cell_length_b     6.59813
_cell_length_c     8.20511
_cell_angle_alpha  113.70790
_cell_angle_beta   107.09715
_cell_angle_gamma  90.00000
_cell_volume       226.48429
_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
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  La1 La 0.00000 0.50000 0.00000 1.00000
  Mg1 Mg 0.19188 0.19188 0.38377 1.00000
  Mg2 Mg 0.80812 0.80812 0.61623 1.00000
  Hg1 Hg 0.64266 0.87887 0.28532 1.00000
  Hg2 Hg 0.35734 0.12113 0.71468 1.00000
  Hg3 Hg 0.35734 0.59355 0.71468 1.00000
  Hg4 Hg 0.64266 0.40645 0.28532 1.00000
  Hg5 Hg 0.00000 0.00000 0.00000 1.00000
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