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NbHg6F8

Alexandria ALEX

Alex-ID: agm072102822 · Space group: P-1 (#2)

Basic Information

Formula
NbHg6F8
Alex-ID
agm072102822
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
403.28
ų
Cell a
7.1688
Å
Cell b
6.9168
Å
Cell c
8.9230
Å
α angle
91.10
°
β angle
109.81
°
γ angle
103.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbHg6F8
Nb
1.00 · 6.7%
Hg
6.00 · 40.0%
F
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-1.9345
eV/atom
Corrected total energy
-52.6165
eV
Raw total energy
-52.6165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6510
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_96_spg148

Decomposition

Nb2Hg2F11 HgF Hg

Computed at

2024-10-06 09:43:09.261701

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: agm072102822).

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 agm072102822
data_agm072102822
_cell_length_a     7.16878
_cell_length_b     6.91678
_cell_length_c     8.92296
_cell_angle_alpha  91.09646
_cell_angle_beta   109.80557
_cell_angle_gamma  103.06319
_cell_volume       403.28217
_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 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.86594 0.12251 0.47057 1.00000
  Hg2 Hg 0.38054 0.62413 0.52201 1.00000
  Hg3 Hg 0.50888 0.62402 0.11268 1.00000
  Hg4 Hg 0.13406 0.87749 0.52943 1.00000
  Hg5 Hg 0.61946 0.37587 0.47799 1.00000
  Hg6 Hg 0.49112 0.37598 0.88732 1.00000
  F1 F 0.80946 0.14305 0.03070 1.00000
  F2 F 0.19054 0.85695 0.96930 1.00000
  F3 F 0.53185 0.81987 0.30219 1.00000
  F4 F 0.21811 0.17050 0.17779 1.00000
  F5 F 0.06506 0.18751 0.85408 1.00000
  F6 F 0.46815 0.18013 0.69781 1.00000
  F7 F 0.78189 0.82950 0.82221 1.00000
  F8 F 0.93494 0.81249 0.14592 1.00000
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