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Ba3Cd3Hg8

Alexandria ALEX

Alex-ID: agm005680895 · Space group: C2/m (#12)

Basic Information

Formula
Ba3Cd3Hg8
Alex-ID
agm005680895
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
411.86
ų
Cell a
5.3353
Å
Cell b
9.5945
Å
Cell c
9.5141
Å
α angle
63.55
°
β angle
73.72
°
γ angle
73.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Cd3Hg8
Ba
3.00 · 21.4%
Cd
3.00 · 21.4%
Hg
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.3259
eV/atom
Corrected total energy
-15.9884
eV
Raw total energy
-15.9884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0575
eV
DOS at Fermi level
8.7748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Ba(CdHg)2 BaCd11 BaHg3

Computed at

2023-06-29 09:55:43.327098

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: agm005680895).

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 agm005680895
data_agm005680895
_cell_length_a     5.33525
_cell_length_b     9.59450
_cell_length_c     9.51412
_cell_angle_alpha  63.55405
_cell_angle_beta   73.71675
_cell_angle_gamma  73.85693
_cell_volume       411.86309
_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 0.29615 0.71083 0.69686 1.00000
  Ba2 Ba 0.70385 0.28917 0.30314 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.66181 0.68741 0.98897 1.00000
  Cd3 Cd 0.33819 0.31259 0.01103 1.00000
  Hg1 Hg 0.13966 0.14970 0.57098 1.00000
  Hg2 Hg 0.86034 0.85030 0.42902 1.00000
  Hg3 Hg 0.85736 0.43221 0.85307 1.00000
  Hg4 Hg 0.14264 0.56779 0.14693 1.00000
  Hg5 Hg 0.50196 0.67708 0.31901 1.00000
  Hg6 Hg 0.49804 0.32292 0.68099 1.00000
  Hg7 Hg 0.34392 0.02011 0.29206 1.00000
  Hg8 Hg 0.65608 0.97989 0.70794 1.00000
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