Navigation

HEAS Data Platform · Materials Science Database

Ba2Li17Hg3

Alexandria ALEX

Alex-ID: agm005572947 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2Li17Hg3
Alex-ID
agm005572947
Elements
3
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
561.50
ų
Cell a
8.2842
Å
Cell b
8.2842
Å
Cell c
8.2842
Å
α angle
84.64
°
β angle
84.64
°
γ angle
84.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Li17Hg3
Ba
2.00 · 9.1%
Li
17.00 · 77.3%
Hg
3.00 · 13.6%

Energy & Stability

Energy above hull
0.0878
eV/atom
Formation energy
-0.0601
eV/atom
Corrected total energy
-38.7848
eV
Raw total energy
-38.7848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C17_5_spg166

Decomposition

Li4Hg Ba Li

Computed at

2023-06-03 17:16:59.396380

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: agm005572947).

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 agm005572947
data_agm005572947
_cell_length_a     8.28423
_cell_length_b     8.28423
_cell_length_c     8.28423
_cell_angle_alpha  84.63662
_cell_angle_beta   84.63662
_cell_angle_gamma  84.63662
_cell_volume       561.50374
_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 0.33258 0.33258 0.33258 1.00000
  Ba2 Ba 0.66742 0.66742 0.66742 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Li4 Li 0.00000 0.74053 0.25947 1.00000
  Li5 Li 0.74053 0.25947 1.00000 1.00000
  Li6 Li 0.25947 0.00000 0.74053 1.00000
  Li7 Li 0.25947 0.74053 0.00000 1.00000
  Li8 Li 0.74053 1.00000 0.25947 1.00000
  Li9 Li 1.00000 0.25947 0.74053 1.00000
  Li10 Li 0.17732 0.67182 0.67182 1.00000
  Li11 Li 0.67182 0.67182 0.17732 1.00000
  Li12 Li 0.67182 0.17732 0.67182 1.00000
  Li13 Li 0.82268 0.32818 0.32818 1.00000
  Li14 Li 0.32818 0.32818 0.82268 1.00000
  Li15 Li 0.32818 0.82268 0.32818 1.00000
  Li16 Li 0.09107 0.09107 0.09107 1.00000
  Li17 Li 0.90893 0.90893 0.90893 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Hg3 Hg 0.50000 0.00000 0.50000 1.00000
Get direct link