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NaHg18

Alexandria ALEX

Alex-ID: agm021683487 · Space group: P1 (#1)

Basic Information

Formula
NaHg18
Alex-ID
agm021683487
Elements
2
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
532.68
ų
Cell a
8.9135
Å
Cell b
7.9910
Å
Cell c
8.6115
Å
α angle
73.04
°
β angle
79.32
°
γ angle
65.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaHg18
Na
1.00 · 5.3%
Hg
18.00 · 94.7%

Energy & Stability

Energy above hull
0.0495
eV/atom
Formation energy
0.0172
eV/atom
Corrected total energy
-7.4886
eV
Raw total energy
-7.4886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7542
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB18_8_spg2

Decomposition

NaHg3 Hg

Computed at

2025-02-03 15:09:50

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: agm021683487).

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 agm021683487
data_agm021683487
_cell_length_a     8.91354
_cell_length_b     7.99100
_cell_length_c     8.61148
_cell_angle_alpha  73.03891
_cell_angle_beta   79.32009
_cell_angle_gamma  65.56570
_cell_volume       532.67845
_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 0.99515 0.06603 0.16778 1.00000
  Hg1 Hg 0.40227 0.26500 0.38398 1.00000
  Hg2 Hg 0.61145 0.66186 0.61355 1.00000
  Hg3 Hg 0.68686 0.91007 0.23821 1.00000
  Hg4 Hg 0.28664 0.67258 0.05843 1.00000
  Hg5 Hg 0.95762 0.37513 0.77097 1.00000
  Hg6 Hg 0.63113 0.34215 0.00943 1.00000
  Hg7 Hg 0.05220 0.60770 0.39763 1.00000
  Hg8 Hg 0.31274 0.01063 0.74912 1.00000
  Hg9 Hg 0.80987 0.94506 0.54929 1.00000
  Hg10 Hg 0.64211 0.76702 0.94348 1.00000
  Hg11 Hg 0.20482 0.61009 0.72114 1.00000
  Hg12 Hg 0.33930 0.79857 0.36550 1.00000
  Hg13 Hg 0.54294 0.26554 0.70573 1.00000
  Hg14 Hg 0.69961 0.43499 0.33285 1.00000
  Hg15 Hg 0.99994 0.49737 0.08346 1.00000
  Hg16 Hg 0.05934 0.16733 0.47835 1.00000
  Hg17 Hg 0.33865 0.15281 0.05845 1.00000
  Hg18 Hg 0.92735 0.95008 0.87265 1.00000
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