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Ba2Cu2HgH6

Alexandria ALEX

Alex-ID: agm004573205 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Cu2HgH6
Alex-ID
agm004573205
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
205.34
ų
Cell a
5.6201
Å
Cell b
5.6201
Å
Cell c
8.1781
Å
α angle
69.90
°
β angle
69.90
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Cu2HgH6
Ba
2.00 · 18.2%
Cu
2.00 · 18.2%
Hg
1.00 · 9.1%
H
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1391
eV/atom
Formation energy
-0.2292
eV/atom
Corrected total energy
-34.4854
eV
Raw total energy
-34.4854
eV

Electronic Structure

Indirect band gap
0.9293
eV
Direct band gap
0.9537
eV
DOS at Fermi level
-0.0527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

BaCuH3 Hg

Computed at

2022-06-23 17:43:22.172503

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: agm004573205).

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 agm004573205
data_agm004573205
_cell_length_a     5.62015
_cell_length_b     5.62015
_cell_length_c     8.17810
_cell_angle_alpha  69.90305
_cell_angle_beta   69.90305
_cell_angle_gamma  60.00000
_cell_volume       205.34463
_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 0.78303 0.78303 0.65090 1.00000
  Ba2 Ba 0.21697 0.21697 0.34910 1.00000
  Cu1 Cu 0.44372 0.44372 0.66884 1.00000
  Cu2 Cu 0.55628 0.55628 0.33116 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.72282 0.72282 0.33122 1.00000
  H2 H 0.22314 0.72282 0.33122 1.00000
  H3 H 0.72282 0.22314 0.33122 1.00000
  H4 H 0.27718 0.77686 0.66878 1.00000
  H5 H 0.77686 0.27718 0.66878 1.00000
  H6 H 0.27718 0.27718 0.66878 1.00000
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