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Na3In2Hg5

Alexandria ALEX

Alex-ID: agm003344720 · Space group: Ibam (#72)

Basic Information

Formula
Na3In2Hg5
Alex-ID
agm003344720
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
581.08
ų
Cell a
10.2512
Å
Cell b
9.2404
Å
Cell c
9.2404
Å
α angle
59.73
°
β angle
56.31
°
γ angle
56.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3In2Hg5
Na
6.00 · 30.0%
In
4.00 · 20.0%
Hg
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1133
eV/atom
Formation energy
-0.0516
eV/atom
Corrected total energy
-23.6335
eV
Raw total energy
-23.6335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_152_spg72

Decomposition

NaInHg2 NaInHg NaHg2

Computed at

2022-02-02 11:57:47.258110

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: agm003344720).

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 agm003344720
data_agm003344720
_cell_length_a     10.25117
_cell_length_b     9.24036
_cell_length_c     9.24036
_cell_angle_alpha  59.73055
_cell_angle_beta   56.31030
_cell_angle_gamma  56.31028
_cell_volume       581.08398
_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 0.25000 0.00000 0.00000 1.00000
  Na2 Na 0.75000 0.00000 0.00000 1.00000
  Na3 Na 0.38200 0.40219 0.83381 1.00000
  Na4 Na 0.61800 0.59781 0.16619 1.00000
  Na5 Na 0.88200 0.83381 0.40219 1.00000
  Na6 Na 0.11800 0.16619 0.59781 1.00000
  In1 In 0.13367 0.80205 0.93061 1.00000
  In2 In 0.86633 0.19795 0.06939 1.00000
  In3 In 0.63367 0.93061 0.80205 1.00000
  In4 In 0.36633 0.06939 0.19795 1.00000
  Hg1 Hg 0.25000 0.50000 0.50000 1.00000
  Hg2 Hg 0.75000 0.50000 0.50000 1.00000
  Hg3 Hg 0.50000 0.75000 0.75000 1.00000
  Hg4 Hg 1.00000 0.25000 0.25000 1.00000
  Hg5 Hg 0.50000 0.25000 0.25000 1.00000
  Hg6 Hg 0.00000 0.75000 0.75000 1.00000
  Hg7 Hg 0.13053 0.49246 0.24647 1.00000
  Hg8 Hg 0.86947 0.50754 0.75353 1.00000
  Hg9 Hg 0.63053 0.24647 0.49246 1.00000
  Hg10 Hg 0.36947 0.75353 0.50754 1.00000
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