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Na5Hg2Bi5

Alexandria ALEX

Alex-ID: agm003374440 · Space group: C2/m (#12)

Basic Information

Formula
Na5Hg2Bi5
Alex-ID
agm003374440
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
393.06
ų
Cell a
5.3817
Å
Cell b
6.5721
Å
Cell c
12.4026
Å
α angle
99.89
°
β angle
90.00
°
γ angle
114.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Hg2Bi5
Na
5.00 · 41.7%
Hg
2.00 · 16.7%
Bi
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0935
eV/atom
Formation energy
-0.1631
eV/atom
Corrected total energy
-28.6796
eV
Raw total energy
-28.6796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0275
eV
DOS at Fermi level
3.8189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_80_spg12

Decomposition

Na2Hg2Bi Bi NaBi

Computed at

2022-02-08 19:49:20.402758

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: agm003374440).

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 agm003374440
data_agm003374440
_cell_length_a     5.38168
_cell_length_b     6.57214
_cell_length_c     12.40260
_cell_angle_alpha  99.88800
_cell_angle_beta   90.00000
_cell_angle_gamma  114.16909
_cell_volume       393.06271
_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 0.50000 0.00000 0.50000 1.00000
  Na2 Na 0.64957 0.29914 0.02767 1.00000
  Na3 Na 0.73969 0.47938 0.38129 1.00000
  Na4 Na 0.26031 0.52062 0.61871 1.00000
  Na5 Na 0.35043 0.70086 0.97233 1.00000
  Hg1 Hg 0.11772 0.23544 0.79927 1.00000
  Hg2 Hg 0.88228 0.76456 0.20073 1.00000
  Bi1 Bi 0.08391 0.16781 0.38319 1.00000
  Bi2 Bi 0.76673 0.53345 0.79710 1.00000
  Bi3 Bi 0.23327 0.46655 0.20290 1.00000
  Bi4 Bi 0.91609 0.83219 0.61681 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
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