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Nb2HgI6

Alexandria ALEX

Alex-ID: agm005690404 · Space group: C2/m (#12)

Basic Information

Formula
Nb2HgI6
Alex-ID
agm005690404
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.42
ų
Cell a
4.6592
Å
Cell b
8.0854
Å
Cell c
10.8396
Å
α angle
104.50
°
β angle
90.00
°
γ angle
106.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2HgI6
Nb
2.00 · 22.2%
Hg
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1218
eV/atom
Formation energy
-0.3250
eV/atom
Corrected total energy
-32.7263
eV
Raw total energy
-32.7263
eV

Electronic Structure

Indirect band gap
0.3995
eV
Direct band gap
0.5095
eV
DOS at Fermi level
0.0024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2944_spg12

Decomposition

HgI Nb3I8 Hg

Computed at

2023-07-08 21:12:38.732824

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: agm005690404).

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 agm005690404
data_agm005690404
_cell_length_a     4.65923
_cell_length_b     8.08539
_cell_length_c     10.83958
_cell_angle_alpha  104.50349
_cell_angle_beta   90.00001
_cell_angle_gamma  106.74582
_cell_volume       377.41827
_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
  Nb1 Nb 0.73857 0.47714 0.90800 1.00000
  Nb2 Nb 0.26143 0.52286 0.09200 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  I1 I 0.11540 0.23079 0.86129 1.00000
  I2 I 0.64614 0.29229 0.10699 1.00000
  I3 I 0.35386 0.70771 0.89301 1.00000
  I4 I 0.70710 0.41420 0.64237 1.00000
  I5 I 0.29290 0.58580 0.35763 1.00000
  I6 I 0.88460 0.76921 0.13871 1.00000
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