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NbHg2F6

Alexandria ALEX

Alex-ID: agm005276530 · Space group: I4_1/amd (#141)

Basic Information

Formula
NbHg2F6
Alex-ID
agm005276530
Elements
3
Sites
18
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
340.13
ų
Cell a
6.4067
Å
Cell b
6.4067
Å
Cell c
9.4390
Å
α angle
70.21
°
β angle
70.21
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbHg2F6
Nb
2.00 · 11.1%
Hg
4.00 · 22.2%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0675
eV/atom
Formation energy
-2.5420
eV/atom
Corrected total energy
-84.3852
eV
Raw total energy
-84.3852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_496_spg141

Decomposition

Nb2Hg2F11 HgF Hg

Computed at

2023-05-07 14:20:53.251629

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: agm005276530).

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 agm005276530
data_agm005276530
_cell_length_a     6.40675
_cell_length_b     6.40675
_cell_length_c     9.43900
_cell_angle_alpha  70.21043
_cell_angle_beta   70.21043
_cell_angle_gamma  90.01542
_cell_volume       340.12559
_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 0.62491 0.37509 0.75000 1.00000
  Nb2 Nb 0.37509 0.62491 0.25000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.50000 0.00000 0.50000 1.00000
  F1 F 0.41004 0.16020 0.75011 1.00000
  F2 F 0.83968 0.16032 0.75000 1.00000
  F3 F 0.50911 0.25907 0.98240 1.00000
  F4 F 0.25907 0.50911 0.48240 1.00000
  F5 F 0.41015 0.58985 0.75000 1.00000
  F6 F 0.83980 0.58996 0.74989 1.00000
  F7 F 0.16020 0.41004 0.25011 1.00000
  F8 F 0.58985 0.41015 0.25000 1.00000
  F9 F 0.74093 0.49089 0.51760 1.00000
  F10 F 0.49089 0.74093 0.01760 1.00000
  F11 F 0.16032 0.83968 0.25000 1.00000
  F12 F 0.58996 0.83980 0.24989 1.00000
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