Navigation

HEAS Data Platform · Materials Science Database

BaLi2InHg2

Alexandria ALEX

Alex-ID: agm004745784 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
BaLi2InHg2
Alex-ID
agm004745784
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
157.40
ų
Cell a
4.8100
Å
Cell b
4.8100
Å
Cell c
7.8558
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLi2InHg2
Ba
1.00 · 16.7%
Li
2.00 · 33.3%
In
1.00 · 16.7%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.3818
eV/atom
Corrected total energy
-11.5326
eV
Raw total energy
-11.5326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7704
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

Li4Hg3 BaIn2 BaHg

Computed at

2022-07-12 01:03:30.741684

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: agm004745784).

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 agm004745784
data_agm004745784
_cell_length_a     4.81001
_cell_length_b     4.81001
_cell_length_c     7.85584
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       157.40418
_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 0.00000 0.00000 1.00000
  Li1 Li 0.33333 0.66667 0.64299 1.00000
  Li2 Li 0.66667 0.33333 0.35701 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.33333 0.66667 0.28679 1.00000
  Hg2 Hg 0.66667 0.33333 0.71321 1.00000
Get direct link