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Nb6Hg2HO

Alexandria ALEX

Alex-ID: agm007243105 · Space group: Fm-3m (#225)

Basic Information

Formula
Nb6Hg2HO
Alex-ID
agm007243105
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
157.11
ų
Cell a
6.0567
Å
Cell b
6.0567
Å
Cell c
6.0567
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb6Hg2HO
Nb
6.00 · 60.0%
Hg
2.00 · 20.0%
H
1.00 · 10.0%
O
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
-0.3955
eV/atom
Corrected total energy
-73.2937
eV
Raw total energy
-72.5914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4089
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_228_spg146

Decomposition

Nb13H2 Nb4H NbO Hg

Computed at

2025-05-28 06:15:45

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: agm007243105).

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 agm007243105
data_agm007243105
_cell_length_a     6.05669
_cell_length_b     6.05669
_cell_length_c     6.05669
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       157.10566
_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 0.74207 0.74207 0.25793 1.00000
  Nb2 Nb 0.74207 0.25793 0.74207 1.00000
  Nb3 Nb 0.74207 0.25793 0.25793 1.00000
  Nb4 Nb 0.25793 0.74207 0.74207 1.00000
  Nb5 Nb 0.25793 0.74207 0.25793 1.00000
  Nb6 Nb 0.25793 0.25793 0.74207 1.00000
  Hg1 Hg 0.75000 0.75000 0.75000 1.00000
  Hg2 Hg 0.25000 0.25000 0.25000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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