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NaIn2Hg3

Alexandria ALEX

Alex-ID: agm005601554 · Space group: Cmmm (#65)

Basic Information

Formula
NaIn2Hg3
Alex-ID
agm005601554
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
309.10
ų
Cell a
5.2839
Å
Cell b
8.6959
Å
Cell c
7.0609
Å
α angle
89.99
°
β angle
89.97
°
γ angle
72.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaIn2Hg3
Na
2.00 · 16.7%
In
4.00 · 33.3%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-0.0673
eV/atom
Corrected total energy
-16.6893
eV
Raw total energy
-16.6893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
3.8196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2157_spg65

Decomposition

NaHg3 In

Computed at

2023-08-23 00:13:48.779516

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: agm005601554).

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 agm005601554
data_agm005601554
_cell_length_a     5.28392
_cell_length_b     8.69586
_cell_length_c     7.06095
_cell_angle_alpha  89.99142
_cell_angle_beta   89.97281
_cell_angle_gamma  72.31176
_cell_volume       309.10026
_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 0.33660 0.32679 0.00000 1.00000
  Na2 Na 0.66340 0.67321 1.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 0.33732 0.32536 0.50000 1.00000
  In4 In 0.66268 0.67464 0.50000 1.00000
  Hg1 Hg 0.82760 0.34485 0.75299 1.00000
  Hg2 Hg 0.50001 1.00000 0.24629 1.00000
  Hg3 Hg 0.17240 0.65515 0.24701 1.00000
  Hg4 Hg 0.82755 0.34484 0.24701 1.00000
  Hg5 Hg 0.17245 0.65516 0.75299 1.00000
  Hg6 Hg 0.49999 0.00000 0.75371 1.00000
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