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BaLiHg14

Alexandria ALEX

Alex-ID: agm005758263 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
BaLiHg14
Alex-ID
agm005758263
Elements
3
Sites
32
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
887.85
ų
Cell a
14.2429
Å
Cell b
11.3360
Å
Cell c
11.3360
Å
α angle
66.48
°
β angle
44.79
°
γ angle
44.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLiHg14
Ba
2.00 · 6.3%
Li
2.00 · 6.3%
Hg
28.00 · 87.5%

Energy & Stability

Energy above hull
0.0442
eV/atom
Formation energy
-0.0996
eV/atom
Corrected total energy
-20.9660
eV
Raw total energy
-20.9660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
11.9443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_80_spg15

Decomposition

BaHg4 LiHg Hg

Computed at

2023-07-21 02:36:32.959734

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: agm005758263).

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 agm005758263
data_agm005758263
_cell_length_a     14.24291
_cell_length_b     11.33598
_cell_length_c     11.33602
_cell_angle_alpha  66.47924
_cell_angle_beta   44.78519
_cell_angle_gamma  44.78538
_cell_volume       887.85079
_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 0.25000 0.41603 0.08397 1.00000
  Ba2 Ba 0.75000 0.58397 0.91603 1.00000
  Li1 Li 0.50000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.77464 0.39216 0.24267 1.00000
  Hg2 Hg 0.22536 0.60784 0.75733 1.00000
  Hg3 Hg 0.27464 0.74267 0.89216 1.00000
  Hg4 Hg 0.72536 0.25733 0.10784 1.00000
  Hg5 Hg 0.07518 0.30168 0.51352 1.00000
  Hg6 Hg 0.92482 0.69832 0.48648 1.00000
  Hg7 Hg 0.57519 0.01352 0.80168 1.00000
  Hg8 Hg 0.42481 0.98648 0.19832 1.00000
  Hg9 Hg 0.12242 0.11762 0.84156 1.00000
  Hg10 Hg 0.87758 0.88238 0.15844 1.00000
  Hg11 Hg 0.62242 0.34156 0.61762 1.00000
  Hg12 Hg 0.37759 0.65844 0.38238 1.00000
  Hg13 Hg 0.45652 0.79149 0.47778 1.00000
  Hg14 Hg 0.66794 0.44220 0.78898 1.00000
  Hg15 Hg 0.95652 0.97778 0.29149 1.00000
  Hg16 Hg 0.16794 0.28898 0.94220 1.00000
  Hg17 Hg 0.54348 0.20851 0.52222 1.00000
  Hg18 Hg 0.33206 0.55780 0.21102 1.00000
  Hg19 Hg 0.04348 0.02222 0.70851 1.00000
  Hg20 Hg 0.83206 0.71102 0.05780 1.00000
  Hg21 Hg 0.49795 0.83259 0.76414 1.00000
  Hg22 Hg 0.28791 0.89527 0.13892 1.00000
  Hg23 Hg 0.99795 0.26414 0.33259 1.00000
  Hg24 Hg 0.78791 0.63892 0.39527 1.00000
  Hg25 Hg 0.50205 0.16741 0.23586 1.00000
  Hg26 Hg 0.71209 0.10473 0.86108 1.00000
  Hg27 Hg 0.00205 0.73586 0.66741 1.00000
  Hg28 Hg 0.21209 0.36108 0.60473 1.00000
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