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BaNa2HgCl6

Alexandria ALEX

Alex-ID: agm004963014 · Space group: R3 (#146)

Basic Information

Formula
BaNa2HgCl6
Alex-ID
agm004963014
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
291.97
ų
Cell a
7.2210
Å
Cell b
7.2215
Å
Cell c
7.6966
Å
α angle
62.01
°
β angle
61.98
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNa2HgCl6
Ba
1.00 · 10.0%
Na
2.00 · 20.0%
Hg
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0623
eV/atom
Formation energy
-1.9602
eV/atom
Corrected total energy
-32.0468
eV
Raw total energy
-32.0468
eV

Electronic Structure

Indirect band gap
2.8364
eV
Direct band gap
2.9197
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

HgCl2 NaCl BaCl2

Computed at

2022-07-27 04:06:54.859738

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: agm004963014).

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 agm004963014
data_agm004963014
_cell_length_a     7.22098
_cell_length_b     7.22147
_cell_length_c     7.69659
_cell_angle_alpha  62.01095
_cell_angle_beta   61.98340
_cell_angle_gamma  59.95946
_cell_volume       291.96826
_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 0.80721 0.80750 0.57788 1.00000
  Na1 Na 0.51937 0.51934 0.44165 1.00000
  Na2 Na 0.01288 0.01277 0.96237 1.00000
  Hg1 Hg 0.31792 0.31789 0.04623 1.00000
  Cl1 Cl 0.59438 0.23237 0.23994 1.00000
  Cl2 Cl 0.23235 0.93329 0.23981 1.00000
  Cl3 Cl 0.93353 0.59413 0.23996 1.00000
  Cl4 Cl 0.37569 0.71926 0.75550 1.00000
  Cl5 Cl 0.71901 0.14910 0.75620 1.00000
  Cl6 Cl 0.14925 0.37595 0.75566 1.00000
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