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NbInHg2

Alexandria ALEX

Alex-ID: agm002867005 · Space group: I-42d (#122)

Basic Information

Formula
NbInHg2
Alex-ID
agm002867005
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
183.20
ų
Cell a
7.8308
Å
Cell b
7.8308
Å
Cell c
6.2917
Å
α angle
51.52
°
β angle
51.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbInHg2
Nb
2.00 · 25.0%
Hg
4.00 · 50.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4850
eV/atom
Formation energy
0.4732
eV/atom
Corrected total energy
-23.3366
eV
Raw total energy
-23.3366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7108
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Nb7In In Hg

Computed at

2017-01-29 06:56:20

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: agm002867005).

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 agm002867005
data_agm002867005
_cell_length_a     7.83076
_cell_length_b     7.83076
_cell_length_c     6.29173
_cell_angle_alpha  51.51529
_cell_angle_beta   51.51529
_cell_angle_gamma  90.00000
_cell_volume       183.19900
_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 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.25000 0.75000 0.50000 1.00000
  Hg1 Hg 0.62128 0.12500 0.25000 1.00000
  Hg2 Hg 0.12872 0.62500 0.25000 1.00000
  Hg3 Hg 0.37500 0.37872 0.75000 1.00000
  Hg4 Hg 0.87500 0.87128 0.75000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.75000 0.25000 0.50000 1.00000
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