Navigation

HEAS Data Platform · Materials Science Database

Na4Hg4Bi3

Alexandria ALEX

Alex-ID: agm005705300 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Na4Hg4Bi3
Alex-ID
agm005705300
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
319.04
ų
Cell a
5.2801
Å
Cell b
6.4348
Å
Cell c
10.2966
Å
α angle
90.00
°
β angle
90.00
°
γ angle
114.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Hg4Bi3
Na
4.00 · 36.4%
Hg
4.00 · 36.4%
Bi
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0603
eV/atom
Formation energy
-0.1667
eV/atom
Corrected total energy
-20.1966
eV
Raw total energy
-20.1966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_57_spg38

Decomposition

Na2Hg2Bi Bi

Computed at

2023-06-29 21:13:36.917837

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: agm005705300).

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 agm005705300
data_agm005705300
_cell_length_a     5.28014
_cell_length_b     6.43481
_cell_length_c     10.29660
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00002
_cell_angle_gamma  114.22231
_cell_volume       319.04416
_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 0.73652 0.47304 0.77031 1.00000
  Na2 Na 0.73652 0.47304 0.22969 1.00000
  Na3 Na 0.89832 0.79665 0.50000 1.00000
  Na4 Na 0.94633 0.89267 0.00000 1.00000
  Hg1 Hg 0.60844 0.21688 0.50000 1.00000
  Hg2 Hg 0.57624 0.15248 0.00000 1.00000
  Hg3 Hg 0.11086 0.22172 0.68538 1.00000
  Hg4 Hg 0.11086 0.22172 0.31462 1.00000
  Bi1 Bi 0.41549 0.83098 0.24546 1.00000
  Bi2 Bi 0.41549 0.83098 0.75454 1.00000
  Bi3 Bi 0.24340 0.48681 1.00000 1.00000
Get direct link