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Na(AlHg2)4

Alexandria ALEX

Alex-ID: agm098109736 · Space group: P1 (#1)

Basic Information

Formula
Na(AlHg2)4
Alex-ID
agm098109736
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
316.82
ų
Cell a
4.7075
Å
Cell b
9.6655
Å
Cell c
8.0175
Å
α angle
63.56
°
β angle
91.87
°
γ angle
103.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(AlHg2)4
Na
1.00 · 7.7%
Al
4.00 · 30.8%
Hg
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1379
eV/atom
Formation energy
0.0907
eV/atom
Corrected total energy
-18.0095
eV
Raw total energy
-18.0095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9523
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2225_spg1

Decomposition

NaHg3 Hg Al

Computed at

2025-06-17 00:27:00

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: agm098109736).

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 agm098109736
data_agm098109736
_cell_length_a     4.70746
_cell_length_b     9.66547
_cell_length_c     8.01746
_cell_angle_alpha  63.55539
_cell_angle_beta   91.86796
_cell_angle_gamma  103.31377
_cell_volume       316.81794
_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 0.90303 0.05967 0.04908 1.00000
  Al1 Al 0.21080 0.67683 0.14431 1.00000
  Al2 Al 0.11705 0.52270 0.90411 1.00000
  Al3 Al 0.69103 0.61115 0.34019 1.00000
  Al4 Al 0.88840 0.05080 0.61912 1.00000
  Hg1 Hg 0.41509 0.05820 0.33162 1.00000
  Hg2 Hg 0.70195 0.68474 0.93831 1.00000
  Hg3 Hg 0.81111 0.81810 0.50592 1.00000
  Hg4 Hg 0.59185 0.29878 0.56881 1.00000
  Hg5 Hg 0.20090 0.58892 0.54586 1.00000
  Hg6 Hg 0.08611 0.32633 0.28350 1.00000
  Hg7 Hg 0.53855 0.33786 0.92487 1.00000
  Hg8 Hg 0.34413 0.96592 0.84432 1.00000
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