Navigation

HEAS Data Platform · Materials Science Database

BaLiMg2Hg5

Alexandria ALEX

Alex-ID: agm005178589 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
BaLiMg2Hg5
Alex-ID
agm005178589
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
246.32
ų
Cell a
5.0381
Å
Cell b
6.7913
Å
Cell c
8.3487
Å
α angle
114.00
°
β angle
107.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLiMg2Hg5
Ba
1.00 · 11.1%
Li
1.00 · 11.1%
Mg
2.00 · 22.2%
Hg
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1140
eV/atom
Formation energy
-0.2098
eV/atom
Corrected total energy
-10.7186
eV
Raw total energy
-10.7186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

BaHg2 LiMg2Hg3

Computed at

2023-01-09 12:37:02.920192

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: agm005178589).

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 agm005178589
data_agm005178589
_cell_length_a     5.03813
_cell_length_b     6.79133
_cell_length_c     8.34874
_cell_angle_alpha  113.99943
_cell_angle_beta   107.56155
_cell_angle_gamma  90.00000
_cell_volume       246.31747
_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
  Ba1 Ba 0.00000 0.50000 0.00000 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Mg1 Mg 0.19126 0.19126 0.38252 1.00000
  Mg2 Mg 0.80874 0.80874 0.61748 1.00000
  Hg1 Hg 0.65476 0.91011 0.30952 1.00000
  Hg2 Hg 0.34524 0.08989 0.69048 1.00000
  Hg3 Hg 0.34524 0.60060 0.69048 1.00000
  Hg4 Hg 0.65476 0.39940 0.30952 1.00000
  Hg5 Hg 0.00000 0.00000 0.00000 1.00000
Get direct link