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Ba(Cd3Hg2)2

Alexandria ALEX

Alex-ID: agm003661633 · Space group: I-42m (#121)

Basic Information

Formula
Ba(Cd3Hg2)2
Alex-ID
agm003661633
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
312.91
ų
Cell a
7.6013
Å
Cell b
7.6013
Å
Cell c
7.6013
Å
α angle
90.88
°
β angle
119.49
°
γ angle
119.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Cd3Hg2)2
Ba
1.00 · 9.1%
Cd
6.00 · 54.5%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1114
eV/atom
Formation energy
-0.0540
eV/atom
Corrected total energy
-9.5018
eV
Raw total energy
-9.5018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
5.2181
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

BaHg4 BaCd11 Hg

Computed at

2022-04-08 10:45:31.161270

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: agm003661633).

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 agm003661633
data_agm003661633
_cell_length_a     7.60134
_cell_length_b     7.60134
_cell_length_c     7.60134
_cell_angle_alpha  90.87970
_cell_angle_beta   119.49341
_cell_angle_gamma  119.49341
_cell_volume       312.90567
_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
  Cd1 Cd 0.00000 0.75017 0.43987 1.00000
  Cd2 Cd 0.00000 0.43987 0.75017 1.00000
  Cd3 Cd 0.68970 0.24983 0.24983 1.00000
  Cd4 Cd 0.50000 0.00000 0.50000 1.00000
  Cd5 Cd 0.31030 0.56013 0.56013 1.00000
  Cd6 Cd 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.00000 0.10229 0.54131 1.00000
  Hg2 Hg 0.56097 0.45869 0.45869 1.00000
  Hg3 Hg 0.00000 0.54131 0.10229 1.00000
  Hg4 Hg 0.43903 0.89771 0.89771 1.00000
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