Navigation

HEAS Data Platform · Materials Science Database

Ba2Li3Hg5

Alexandria ALEX

Alex-ID: agm005609165 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Ba2Li3Hg5
Alex-ID
agm005609165
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
552.00
ų
Cell a
7.0480
Å
Cell b
9.6229
Å
Cell c
9.6229
Å
α angle
71.36
°
β angle
68.52
°
γ angle
68.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Li3Hg5
Ba
4.00 · 20.0%
Li
6.00 · 30.0%
Hg
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
-0.3617
eV/atom
Corrected total energy
-30.0174
eV
Raw total energy
-30.0174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
12.9826
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_1_spg72

Decomposition

Li4Hg3 BaHg2 BaHg

Computed at

2023-06-24 20:03:01.770585

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: agm005609165).

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 agm005609165
data_agm005609165
_cell_length_a     7.04799
_cell_length_b     9.62292
_cell_length_c     9.62292
_cell_angle_alpha  71.35755
_cell_angle_beta   68.51804
_cell_angle_gamma  68.51804
_cell_volume       551.99507
_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 0.13116 0.59883 0.13884 1.00000
  Ba2 Ba 0.63116 0.13884 0.59883 1.00000
  Ba3 Ba 0.86884 0.40117 0.86116 1.00000
  Ba4 Ba 0.36884 0.86116 0.40117 1.00000
  Li1 Li 0.36410 0.54122 0.73059 1.00000
  Li2 Li 0.86410 0.73059 0.54122 1.00000
  Li3 Li 0.63590 0.45878 0.26941 1.00000
  Li4 Li 0.13590 0.26941 0.45878 1.00000
  Li5 Li 0.25000 0.00000 0.00000 1.00000
  Li6 Li 0.75000 0.00000 0.00000 1.00000
  Hg1 Hg 0.39821 0.26387 0.93972 1.00000
  Hg2 Hg 0.89821 0.93972 0.26387 1.00000
  Hg3 Hg 0.60179 0.73613 0.06028 1.00000
  Hg4 Hg 0.10179 0.06028 0.73613 1.00000
  Hg5 Hg 0.47698 0.77302 0.77302 1.00000
  Hg6 Hg 0.52302 0.22698 0.22698 1.00000
  Hg7 Hg 0.75000 0.50000 0.50000 1.00000
  Hg8 Hg 0.25000 0.50000 0.50000 1.00000
  Hg9 Hg 0.02302 0.22698 0.22698 1.00000
  Hg10 Hg 0.97698 0.77302 0.77302 1.00000
Get direct link