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Na3In8Hg3

Alexandria ALEX

Alex-ID: agm005684479 · Space group: Immm (#71)

Basic Information

Formula
Na3In8Hg3
Alex-ID
agm005684479
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
380.71
ų
Cell a
5.0827
Å
Cell b
9.0204
Å
Cell c
9.0204
Å
α angle
86.13
°
β angle
73.64
°
γ angle
73.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3In8Hg3
Na
3.00 · 21.4%
In
8.00 · 57.1%
Hg
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0542
eV/atom
Formation energy
-0.0478
eV/atom
Corrected total energy
-27.8657
eV
Raw total energy
-27.8657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_30_spg71

Decomposition

NaInHg In

Computed at

2023-06-29 10:41:56.330333

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: agm005684479).

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 agm005684479
data_agm005684479
_cell_length_a     5.08275
_cell_length_b     9.02035
_cell_length_c     9.02035
_cell_angle_alpha  86.12897
_cell_angle_beta   73.63606
_cell_angle_gamma  73.63605
_cell_volume       380.70798
_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 0.79163 0.20837 0.20837 1.00000
  Na3 Na 0.20837 0.79163 0.79163 1.00000
  In1 In 0.64359 0.08949 0.62333 1.00000
  In2 In 0.35641 0.91051 0.37667 1.00000
  In3 In 0.64359 0.62333 0.08949 1.00000
  In4 In 0.35641 0.37667 0.91051 1.00000
  In5 In 0.86857 0.75386 0.50900 1.00000
  In6 In 0.13143 0.24614 0.49100 1.00000
  In7 In 0.86857 0.50900 0.75386 1.00000
  In8 In 0.13143 0.49100 0.24614 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 1.00000 0.84924 0.15076 1.00000
  Hg3 Hg 0.00000 0.15076 0.84924 1.00000
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