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Na(In3Hg)2

Alexandria ALEX

Alex-ID: agm097399557 · Space group: Pm (#6)

Basic Information

Formula
Na(In3Hg)2
Alex-ID
agm097399557
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
252.95
ų
Cell a
4.8796
Å
Cell b
5.4144
Å
Cell c
10.0028
Å
α angle
106.83
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(In3Hg)2
Na
1.00 · 11.1%
In
6.00 · 66.7%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0895
eV/atom
Formation energy
0.0240
eV/atom
Corrected total energy
-18.4432
eV
Raw total energy
-18.4432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4558
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3260_spg1

Decomposition

NaInHg2 In

Computed at

2025-04-07 02:48:10

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: agm097399557).

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 agm097399557
data_agm097399557
_cell_length_a     4.87960
_cell_length_b     5.41438
_cell_length_c     10.00279
_cell_angle_alpha  106.83419
_cell_angle_beta   89.99043
_cell_angle_gamma  90.00459
_cell_volume       252.94846
_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 0.50025 0.28288 0.09128 1.00000
  In1 In 0.49987 0.68887 0.90926 1.00000
  In2 In 0.50002 0.47998 0.51396 1.00000
  In3 In 0.00010 0.44722 0.31757 1.00000
  In4 In 0.99993 0.68363 0.71680 1.00000
  In5 In 0.50000 0.88796 0.31995 1.00000
  In6 In 0.49992 0.11641 0.73653 1.00000
  Hg1 Hg 0.99994 0.84593 0.10909 1.00000
  Hg2 Hg 0.99997 0.06712 0.53556 1.00000
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