Navigation

HEAS Data Platform · Materials Science Database

NaHgBi

Alexandria ALEX

Alex-ID: agm003601136 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
NaHgBi
Alex-ID
agm003601136
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.75
ų
Cell a
4.5486
Å
Cell b
6.0406
Å
Cell c
7.2223
Å
α angle
90.00
°
β angle
89.81
°
γ angle
67.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaHgBi
Na
2.00 · 33.3%
Hg
2.00 · 33.3%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0530
eV/atom
Formation energy
-0.1551
eV/atom
Corrected total energy
-12.0527
eV
Raw total energy
-12.0527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0303
eV
DOS at Fermi level
2.5832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_84_spg12

Decomposition

Na2Hg2Bi Bi

Computed at

2022-03-07 23:12:25.867291

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: agm003601136).

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 agm003601136
data_agm003601136
_cell_length_a     4.54862
_cell_length_b     6.04058
_cell_length_c     7.22234
_cell_angle_alpha  89.99889
_cell_angle_beta   89.81301
_cell_angle_gamma  67.81495
_cell_volume       183.75138
_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
  Na1 Na 0.23296 0.82575 0.54759 1.00000
  Na2 Na 0.36207 0.56691 0.04788 1.00000
  Hg1 Hg 0.66294 0.96323 0.23323 1.00000
  Hg2 Hg 0.93121 0.43032 0.36240 1.00000
  Bi1 Bi 0.07642 0.13697 0.94907 1.00000
  Bi2 Bi 0.51781 0.25631 0.64649 1.00000
Get direct link