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Be2HgI6

Alexandria ALEX

Alex-ID: agm005688155 · Space group: Ibam (#72)

Basic Information

Formula
Be2HgI6
Alex-ID
agm005688155
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
730.59
ų
Cell a
6.8465
Å
Cell b
10.9184
Å
Cell c
10.9184
Å
α angle
90.79
°
β angle
108.24
°
γ angle
108.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2HgI6
Be
4.00 · 22.2%
Hg
2.00 · 11.1%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
-0.4349
eV/atom
Corrected total energy
-42.0570
eV
Raw total energy
-42.0570
eV

Electronic Structure

Indirect band gap
1.9472
eV
Direct band gap
1.9829
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_785_spg72

Decomposition

HgI2 BeI2

Computed at

2023-07-06 11:50:44.648147

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: agm005688155).

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 agm005688155
data_agm005688155
_cell_length_a     6.84651
_cell_length_b     10.91842
_cell_length_c     10.91842
_cell_angle_alpha  90.79091
_cell_angle_beta   108.23616
_cell_angle_gamma  108.23617
_cell_volume       730.58803
_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
  Be1 Be 0.14308 0.32358 0.17704 1.00000
  Be2 Be 0.35692 0.82296 0.67642 1.00000
  Be3 Be 0.85692 0.67642 0.82296 1.00000
  Be4 Be 0.64308 0.17704 0.32358 1.00000
  Hg1 Hg 0.25000 0.75038 0.24962 1.00000
  Hg2 Hg 0.75000 0.24962 0.75038 1.00000
  I1 I 0.28714 0.17914 0.32240 1.00000
  I2 I 0.21286 0.67760 0.82086 1.00000
  I3 I 0.71286 0.82086 0.67760 1.00000
  I4 I 0.78714 0.32240 0.17914 1.00000
  I5 I 0.91419 0.25147 0.53852 1.00000
  I6 I 0.58581 0.46148 0.74853 1.00000
  I7 I 0.08581 0.74853 0.46148 1.00000
  I8 I 0.41419 0.53852 0.25147 1.00000
  I9 I 0.12339 0.24714 0.96230 1.00000
  I10 I 0.37661 0.03770 0.75286 1.00000
  I11 I 0.87661 0.75286 0.03770 1.00000
  I12 I 0.62339 0.96230 0.24714 1.00000
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