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Na3In3Hg8

Alexandria ALEX

Alex-ID: agm003376744 · Space group: Immm (#71)

Basic Information

Formula
Na3In3Hg8
Alex-ID
agm003376744
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
380.43
ų
Cell a
5.0449
Å
Cell b
9.1215
Å
Cell c
9.1215
Å
α angle
75.30
°
β angle
73.95
°
γ angle
73.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3In3Hg8
Na
3.00 · 21.4%
In
3.00 · 21.4%
Hg
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0508
eV/atom
Formation energy
-0.0789
eV/atom
Corrected total energy
-16.2583
eV
Raw total energy
-16.2583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0346
eV
DOS at Fermi level
4.2735
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_24_spg71

Decomposition

NaInHg2 NaHg3 In

Computed at

2022-02-09 00:16:45.669537

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: agm003376744).

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 agm003376744
data_agm003376744
_cell_length_a     5.04494
_cell_length_b     9.12147
_cell_length_c     9.12147
_cell_angle_alpha  75.29561
_cell_angle_beta   73.94606
_cell_angle_gamma  73.94606
_cell_volume       380.42959
_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 0.50000 0.50000 1.00000
  Na2 Na 0.77814 0.22186 0.22186 1.00000
  Na3 Na 0.22186 0.77814 0.77814 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.83626 0.16374 1.00000
  In3 In 0.00000 0.16374 0.83626 1.00000
  Hg1 Hg 0.64448 0.07699 0.63406 1.00000
  Hg2 Hg 0.35552 0.92301 0.36594 1.00000
  Hg3 Hg 0.64448 0.63406 0.07699 1.00000
  Hg4 Hg 0.35552 0.36594 0.92301 1.00000
  Hg5 Hg 0.85694 0.77206 0.51406 1.00000
  Hg6 Hg 0.14306 0.22794 0.48594 1.00000
  Hg7 Hg 0.85694 0.51406 0.77206 1.00000
  Hg8 Hg 0.14306 0.48594 0.22794 1.00000
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