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BaCd(InHg4)2

Alexandria ALEX

Alex-ID: agm004885652 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
BaCd(InHg4)2
Alex-ID
agm004885652
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
349.44
ų
Cell a
5.8042
Å
Cell b
5.8042
Å
Cell c
11.5997
Å
α angle
96.87
°
β angle
96.87
°
γ angle
64.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCd(InHg4)2
Ba
1.00 · 8.3%
Cd
1.00 · 8.3%
In
2.00 · 16.7%
Hg
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0874
eV/atom
Formation energy
-0.0580
eV/atom
Corrected total energy
-11.9689
eV
Raw total energy
-11.9689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0472
eV
DOS at Fermi level
3.7061
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_304_spg12

Decomposition

Ba(InHg)2 BaCd11 BaIn3Hg Hg

Computed at

2022-12-19 08:38:26.185137

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: agm004885652).

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 agm004885652
data_agm004885652
_cell_length_a     5.80422
_cell_length_b     5.80422
_cell_length_c     11.59974
_cell_angle_alpha  96.87247
_cell_angle_beta   96.87247
_cell_angle_gamma  64.59514
_cell_volume       349.43953
_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 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  In1 In 0.67574 0.67574 0.32144 1.00000
  In2 In 0.32426 0.32426 0.67856 1.00000
  Hg1 Hg 0.82390 0.30996 0.79264 1.00000
  Hg2 Hg 0.67052 0.67052 0.03142 1.00000
  Hg3 Hg 0.68168 0.68168 0.59554 1.00000
  Hg4 Hg 0.31832 0.31832 0.40446 1.00000
  Hg5 Hg 0.32948 0.32948 0.96858 1.00000
  Hg6 Hg 0.30996 0.82390 0.79264 1.00000
  Hg7 Hg 0.69004 0.17610 0.20736 1.00000
  Hg8 Hg 0.17610 0.69004 0.20736 1.00000
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