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Na2InHg5Bi

Alexandria ALEX

Alex-ID: agm005176834 · Space group: I4/mcm (#140)

Basic Information

Formula
Na2InHg5Bi
Alex-ID
agm005176834
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
510.30
ų
Cell a
7.7893
Å
Cell b
7.7893
Å
Cell c
10.0537
Å
α angle
112.79
°
β angle
112.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2InHg5Bi
Na
4.00 · 22.2%
In
2.00 · 11.1%
Hg
10.00 · 55.6%
Bi
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1361
eV/atom
Formation energy
-0.0026
eV/atom
Corrected total energy
-22.2334
eV
Raw total energy
-22.2334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0925
eV
DOS at Fermi level
5.9324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Na2Hg2Bi Hg In

Computed at

2023-01-16 09:38:59.623244

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: agm005176834).

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 agm005176834
data_agm005176834
_cell_length_a     7.78927
_cell_length_b     7.78927
_cell_length_c     10.05369
_cell_angle_alpha  112.79181
_cell_angle_beta   112.79181
_cell_angle_gamma  90.00000
_cell_volume       510.30224
_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 0.13025 0.36975 0.00000 1.00000
  Na2 Na 0.63025 0.13025 1.00000 1.00000
  Na3 Na 0.36975 0.86975 0.00000 1.00000
  Na4 Na 0.86975 0.63025 0.00000 1.00000
  In1 In 0.25000 0.75000 0.50000 1.00000
  In2 In 0.75000 0.25000 0.50000 1.00000
  Hg1 Hg 0.93265 0.43265 0.27755 1.00000
  Hg2 Hg 0.65510 0.15510 0.72245 1.00000
  Hg3 Hg 0.06735 0.56735 0.72245 1.00000
  Hg4 Hg 0.15510 0.06735 0.72245 1.00000
  Hg5 Hg 0.56735 0.65510 0.72245 1.00000
  Hg6 Hg 0.84490 0.93265 0.27755 1.00000
  Hg7 Hg 0.43265 0.34490 0.27755 1.00000
  Hg8 Hg 0.34490 0.84490 0.27755 1.00000
  Hg9 Hg 0.50000 0.50000 0.00000 1.00000
  Hg10 Hg 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.25000 0.25000 0.50000 1.00000
  Bi2 Bi 0.75000 0.75000 0.50000 1.00000
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