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BaLi4CdHg2

Alexandria ALEX

Alex-ID: agm004795656 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
BaLi4CdHg2
Alex-ID
agm004795656
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
190.67
ų
Cell a
4.7287
Å
Cell b
4.7287
Å
Cell c
10.2177
Å
α angle
76.62
°
β angle
76.62
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLi4CdHg2
Ba
1.00 · 12.5%
Li
4.00 · 50.0%
Cd
1.00 · 12.5%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0708
eV/atom
Formation energy
-0.2466
eV/atom
Corrected total energy
-13.1967
eV
Raw total energy
-13.1967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
4.4367
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

LiCd Li3Hg BaHg

Computed at

2022-07-16 21:51:43.992688

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: agm004795656).

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 agm004795656
data_agm004795656
_cell_length_a     4.72871
_cell_length_b     4.72871
_cell_length_c     10.21767
_cell_angle_alpha  76.62058
_cell_angle_beta   76.62058
_cell_angle_gamma  60.00000
_cell_volume       190.67016
_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 0.41119 0.41119 0.76644 1.00000
  Li2 Li 0.86521 0.86521 0.40437 1.00000
  Li3 Li 0.13479 0.13479 0.59563 1.00000
  Li4 Li 0.58881 0.58881 0.23356 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.76113 0.76113 0.71661 1.00000
  Hg2 Hg 0.23887 0.23887 0.28339 1.00000
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