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Na2Be2HgI6

Alexandria ALEX

Alex-ID: agm004576293 · Space group: C2/m (#12)

Basic Information

Formula
Na2Be2HgI6
Alex-ID
agm004576293
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
519.42
ų
Cell a
8.1972
Å
Cell b
9.2532
Å
Cell c
8.9397
Å
α angle
117.58
°
β angle
90.10
°
γ angle
63.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Be2HgI6
Na
2.00 · 18.2%
Be
2.00 · 18.2%
Hg
1.00 · 9.1%
I
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0984
eV/atom
Formation energy
-0.6672
eV/atom
Corrected total energy
-27.0913
eV
Raw total energy
-27.0913
eV

Electronic Structure

Indirect band gap
3.2006
eV
Direct band gap
3.2530
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_23_spg12

Decomposition

BeI2 NaI Hg

Computed at

2022-06-23 06:59:59.238056

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: agm004576293).

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 agm004576293
data_agm004576293
_cell_length_a     8.19721
_cell_length_b     9.25322
_cell_length_c     8.93973
_cell_angle_alpha  117.58081
_cell_angle_beta   90.09639
_cell_angle_gamma  63.46780
_cell_volume       519.42385
_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
  Na1 Na 0.84552 0.30774 0.81775 1.00000
  Na2 Na 0.15448 0.69226 0.18225 1.00000
  Be1 Be 0.14151 0.71600 0.78196 1.00000
  Be2 Be 0.85849 0.28400 0.21804 1.00000
  Hg1 Hg 0.50000 0.00000 0.50000 1.00000
  I1 I 0.40343 0.67887 0.89130 1.00000
  I2 I 0.08188 0.32170 0.10880 1.00000
  I3 I 0.08086 0.83651 0.59881 1.00000
  I4 I 0.91812 0.67830 0.89120 1.00000
  I5 I 0.91914 0.16349 0.40119 1.00000
  I6 I 0.59657 0.32113 0.10870 1.00000
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