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NbHgCl5

Alexandria ALEX

Alex-ID: agm005755535 · Space group: Imm2 (#44)

Basic Information

Formula
NbHgCl5
Alex-ID
agm005755535
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
326.08
ų
Cell a
6.8323
Å
Cell b
7.8495
Å
Cell c
7.8495
Å
α angle
64.64
°
β angle
64.20
°
γ angle
64.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbHgCl5
Nb
1.00 · 14.3%
Hg
1.00 · 14.3%
Cl
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-1.4496
eV/atom
Corrected total energy
-26.8473
eV
Raw total energy
-26.8473
eV

Electronic Structure

Indirect band gap
1.3871
eV
Direct band gap
1.4195
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_428_spg71

Decomposition

NbCl5 Hg

Computed at

2023-07-13 23:46:52.816913

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: agm005755535).

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 agm005755535
data_agm005755535
_cell_length_a     6.83226
_cell_length_b     7.84953
_cell_length_c     7.84953
_cell_angle_alpha  64.63984
_cell_angle_beta   64.20191
_cell_angle_gamma  64.20191
_cell_volume       326.08145
_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 0.42954 0.50000 0.50000 1.00000
  Hg1 Hg 0.95077 1.00000 1.00000 1.00000
  Cl1 Cl 0.76966 0.32400 0.32400 1.00000
  Cl2 Cl 0.09463 0.50000 0.50000 1.00000
  Cl3 Cl 0.41767 0.67600 0.67600 1.00000
  Cl4 Cl 0.43421 0.22065 0.77935 1.00000
  Cl5 Cl 0.43421 0.77935 0.22065 1.00000
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