Navigation

HEAS Data Platform · Materials Science Database

Ba6CdHg2

Alexandria ALEX

Alex-ID: agm005643715 · Space group: Immm (#71)

Basic Information

Formula
Ba6CdHg2
Alex-ID
agm005643715
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
831.25
ų
Cell a
10.2656
Å
Cell b
10.2657
Å
Cell c
10.2657
Å
α angle
106.96
°
β angle
109.60
°
γ angle
111.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6CdHg2
Ba
12.00 · 66.7%
Cd
2.00 · 11.1%
Hg
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0540
eV/atom
Formation energy
-0.2619
eV/atom
Corrected total energy
-31.0780
eV
Raw total energy
-31.0780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
27.2975
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Ba2Cd Ba2Hg

Computed at

2023-07-06 17:02:44.551919

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: agm005643715).

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 agm005643715
data_agm005643715
_cell_length_a     10.26565
_cell_length_b     10.26565
_cell_length_c     10.26565
_cell_angle_alpha  106.95996
_cell_angle_beta   109.60225
_cell_angle_gamma  111.88890
_cell_volume       831.25338
_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 0.55905 0.73167 0.82738 1.00000
  Ba2 Ba 0.44095 0.26833 0.17262 1.00000
  Ba3 Ba 0.09571 0.26833 0.82738 1.00000
  Ba4 Ba 0.90429 0.73167 0.17262 1.00000
  Ba5 Ba 0.81436 0.75044 0.56480 1.00000
  Ba6 Ba 0.18564 0.24956 0.43520 1.00000
  Ba7 Ba 0.18564 0.75044 0.93607 1.00000
  Ba8 Ba 0.81436 0.24956 0.06393 1.00000
  Ba9 Ba 0.69748 0.36180 0.66432 1.00000
  Ba10 Ba 0.30252 0.63820 0.33568 1.00000
  Ba11 Ba 0.30252 0.96684 0.66432 1.00000
  Ba12 Ba 0.69748 0.03316 0.33568 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.37489 0.87489 1.00000
  Hg2 Hg 0.50000 0.62511 0.12511 1.00000
  Hg3 Hg 0.66390 0.00000 0.66390 1.00000
  Hg4 Hg 0.33610 1.00000 0.33610 1.00000
Get direct link