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Na4In4Hg3

Alexandria ALEX

Alex-ID: agm005705281 · Space group: Immm (#71)

Basic Information

Formula
Na4In4Hg3
Alex-ID
agm005705281
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
302.90
ų
Cell a
3.4596
Å
Cell b
8.0907
Å
Cell c
11.6814
Å
α angle
110.26
°
β angle
98.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4In4Hg3
Na
4.00 · 36.4%
In
4.00 · 36.4%
Hg
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1087
eV/atom
Formation energy
-0.0462
eV/atom
Corrected total energy
-17.9453
eV
Raw total energy
-17.9453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
4.7343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_146_spg12

Decomposition

NaIn2 NaInHg NaHg

Computed at

2023-06-29 21:57:10.797082

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: agm005705281).

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 agm005705281
data_agm005705281
_cell_length_a     3.45963
_cell_length_b     8.09069
_cell_length_c     11.68144
_cell_angle_alpha  110.26129
_cell_angle_beta   98.51582
_cell_angle_gamma  90.00000
_cell_volume       302.89562
_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 0.74223 0.24223 0.48446 1.00000
  Na2 Na 0.25777 0.75777 0.51554 1.00000
  Na3 Na 0.50000 0.81068 1.00000 1.00000
  Na4 Na 0.50000 0.18932 0.00000 1.00000
  In1 In 0.64195 0.45324 0.28390 1.00000
  In2 In 0.35805 0.16934 0.71610 1.00000
  In3 In 0.35805 0.54676 0.71610 1.00000
  In4 In 0.64195 0.83066 0.28390 1.00000
  Hg1 Hg 0.89343 0.89343 0.78686 1.00000
  Hg2 Hg 0.10657 0.10657 0.21314 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
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