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Ba2Li3InHg4

Alexandria ALEX

Alex-ID: agm004536634 · Space group: P-4m2 (#115)

Basic Information

Formula
Ba2Li3InHg4
Alex-ID
agm004536634
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
275.07
ų
Cell a
4.9976
Å
Cell b
4.9976
Å
Cell c
11.0134
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Li3InHg4
Ba
2.00 · 20.0%
Li
3.00 · 30.0%
In
1.00 · 10.0%
Hg
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.3649
eV/atom
Corrected total energy
-17.4492
eV
Raw total energy
-17.4492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_52_spg115

Decomposition

Li4Hg3 BaInHg BaIn2 BaHg

Computed at

2022-06-21 07:31:26.277934

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: agm004536634).

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 agm004536634
data_agm004536634
_cell_length_a     4.99760
_cell_length_b     4.99760
_cell_length_c     11.01337
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       275.07020
_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 0.50000 0.00000 0.24698 1.00000
  Ba2 Ba 0.00000 0.50000 0.75302 1.00000
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.89187 1.00000
  Li3 Li 0.00000 0.50000 0.10813 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Hg3 Hg 0.50000 0.00000 0.64335 1.00000
  Hg4 Hg 0.00000 0.50000 0.35665 1.00000
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