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NbHgBi

Alexandria ALEX

Alex-ID: agm002111186 · Space group: P2_1/m (#11)

Basic Information

Formula
NbHgBi
Alex-ID
agm002111186
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
151.47
ų
Cell a
5.6992
Å
Cell b
3.3878
Å
Cell c
7.8455
Å
α angle
90.00
°
β angle
90.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbHgBi
Nb
2.00 · 33.3%
Hg
2.00 · 33.3%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2251
eV/atom
Formation energy
0.2132
eV/atom
Corrected total energy
-27.3443
eV
Raw total energy
-27.3443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
4.0316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4662_spg6

Decomposition

Hg NbBi

Computed at

2021-11-11 14:41:55.377464

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: agm002111186).

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 agm002111186
data_agm002111186
_cell_length_a     5.69923
_cell_length_b     3.38779
_cell_length_c     7.84546
_cell_angle_alpha  90.00000
_cell_angle_beta   90.72128
_cell_angle_gamma  90.00000
_cell_volume       151.46626
_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 0.33252 0.25000 0.42831 1.00000
  Nb2 Nb 0.66748 0.75000 0.57169 1.00000
  Hg1 Hg 0.69175 0.25000 0.88782 1.00000
  Hg2 Hg 0.30825 0.75000 0.11218 1.00000
  Bi1 Bi 0.82216 0.25000 0.28074 1.00000
  Bi2 Bi 0.17784 0.75000 0.71926 1.00000
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