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Ba7(H6I)2

Alexandria ALEX

Alex-ID: agm005665704 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Ba7(H6I)2
Alex-ID
agm005665704
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
446.59
ų
Cell a
4.4078
Å
Cell b
10.8163
Å
Cell c
10.8163
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba7(H6I)2
Ba
7.00 · 33.3%
H
12.00 · 57.1%
I
2.00 · 9.5%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-0.7801
eV/atom
Corrected total energy
-71.8182
eV
Raw total energy
-71.8182
eV

Electronic Structure

Indirect band gap
3.0907
eV
Direct band gap
3.1868
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

Ba2H3I BaH2

Computed at

2023-06-21 07:18:38.059507

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: agm005665704).

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 agm005665704
data_agm005665704
_cell_length_a     4.40777
_cell_length_b     10.81632
_cell_length_c     10.81632
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       446.59030
_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 0.33333 0.66667 1.00000
  Ba2 Ba 0.00000 0.02176 0.75678 1.00000
  Ba3 Ba 0.00000 0.73502 0.97824 1.00000
  Ba4 Ba 0.00000 0.24322 0.26498 1.00000
  Ba5 Ba 0.50000 0.61861 0.56690 1.00000
  Ba6 Ba 0.50000 0.94829 0.38139 1.00000
  Ba7 Ba 0.50000 0.43310 0.05171 1.00000
  H1 H 0.50000 0.89225 0.61220 1.00000
  H2 H 0.50000 0.71995 0.10775 1.00000
  H3 H 0.50000 0.38780 0.28005 1.00000
  H4 H 0.50000 0.22009 0.76300 1.00000
  H5 H 0.50000 0.54291 0.77991 1.00000
  H6 H 0.50000 0.23700 0.45709 1.00000
  H7 H 0.00000 0.06007 0.53835 1.00000
  H8 H 0.00000 0.47828 0.93993 1.00000
  H9 H 0.00000 0.46165 0.52172 1.00000
  H10 H 0.00000 0.75751 0.73294 1.00000
  H11 H 0.00000 0.97543 0.24249 1.00000
  H12 H 0.00000 0.26706 0.02457 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.00000 0.66667 0.33333 1.00000
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