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Na7(InHg)2

Alexandria ALEX

Alex-ID: agm003321189 · Space group: Imm2 (#44)

Basic Information

Formula
Na7(InHg)2
Alex-ID
agm003321189
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
318.70
ų
Cell a
4.9289
Å
Cell b
9.0896
Å
Cell c
9.0896
Å
α angle
55.29
°
β angle
74.27
°
γ angle
74.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na7(InHg)2
Na
7.00 · 63.6%
In
2.00 · 18.2%
Hg
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-0.1083
eV/atom
Corrected total energy
-16.6859
eV
Raw total energy
-16.6859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_228_spg44

Decomposition

Na3Hg2 Na8Hg3 NaIn

Computed at

2022-01-22 11:30:02.872751

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: agm003321189).

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 agm003321189
data_agm003321189
_cell_length_a     4.92890
_cell_length_b     9.08965
_cell_length_c     9.08965
_cell_angle_alpha  55.29091
_cell_angle_beta   74.26864
_cell_angle_gamma  74.26864
_cell_volume       318.70269
_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 0.84241 0.05141 0.26378 1.00000
  Na2 Na 0.85758 0.46686 0.81797 1.00000
  Na3 Na 0.50000 0.96863 0.03137 1.00000
  Na4 Na 0.65402 0.46911 0.22286 1.00000
  Na5 Na 0.34598 0.77714 0.53089 1.00000
  Na6 Na 0.15759 0.73622 0.94859 1.00000
  Na7 Na 0.14242 0.18203 0.53314 1.00000
  In1 In 0.00000 0.62132 0.37868 1.00000
  In2 In 0.50000 0.36058 0.63942 1.00000
  Hg1 Hg 0.70143 0.90886 0.68828 1.00000
  Hg2 Hg 0.29857 0.31172 0.09114 1.00000
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