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Na5In5Hg2

Alexandria ALEX

Alex-ID: agm005652545 · Space group: C2/m (#12)

Basic Information

Formula
Na5In5Hg2
Alex-ID
agm005652545
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
328.86
ų
Cell a
5.0770
Å
Cell b
8.8098
Å
Cell c
8.2600
Å
α angle
73.52
°
β angle
72.10
°
γ angle
73.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5In5Hg2
Na
5.00 · 41.7%
In
5.00 · 41.7%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0532
eV/atom
Formation energy
-0.0920
eV/atom
Corrected total energy
-22.2687
eV
Raw total energy
-22.2687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0310
eV
DOS at Fermi level
5.1626
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

NaIn2 NaIn NaHg

Computed at

2023-06-19 03:42:13.600698

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: agm005652545).

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 agm005652545
data_agm005652545
_cell_length_a     5.07701
_cell_length_b     8.80982
_cell_length_c     8.26005
_cell_angle_alpha  73.52393
_cell_angle_beta   72.10202
_cell_angle_gamma  73.25308
_cell_volume       328.85699
_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 0.40605 0.28330 0.90459 1.00000
  Na3 Na 0.32215 0.02939 0.32630 1.00000
  Na4 Na 0.67785 0.97061 0.67370 1.00000
  Na5 Na 0.59395 0.71670 0.09541 1.00000
  In1 In 0.93684 0.76312 0.36320 1.00000
  In2 In 0.22933 0.70002 0.84133 1.00000
  In3 In 0.77067 0.29998 0.15867 1.00000
  In4 In 0.06316 0.23688 0.63680 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.84842 0.54826 0.75489 1.00000
  Hg2 Hg 0.15158 0.45174 0.24511 1.00000
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