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Na2Mg5Hg12

Alexandria ALEX

Alex-ID: agm003371010 · Space group: C2/m (#12)

Basic Information

Formula
Na2Mg5Hg12
Alex-ID
agm003371010
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
472.93
ų
Cell a
6.9122
Å
Cell b
10.0438
Å
Cell c
7.8276
Å
α angle
110.64
°
β angle
90.00
°
γ angle
110.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Mg5Hg12
Na
2.00 · 10.5%
Mg
5.00 · 26.3%
Hg
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0779
eV/atom
Formation energy
-0.0864
eV/atom
Corrected total energy
-16.5838
eV
Raw total energy
-16.5838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0521
eV
DOS at Fermi level
6.5686
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_222_spg12

Decomposition

NaHg3 MgHg Hg

Computed at

2022-02-07 05:35:10.148919

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: agm003371010).

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 agm003371010
data_agm003371010
_cell_length_a     6.91221
_cell_length_b     10.04382
_cell_length_c     7.82757
_cell_angle_alpha  110.63886
_cell_angle_beta   90.00000
_cell_angle_gamma  110.12702
_cell_volume       472.92529
_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 0.76226 1.00000 0.00000 1.00000
  Na2 Na 0.23774 0.00000 1.00000 1.00000
  Mg1 Mg 0.24095 0.48190 0.48133 1.00000
  Mg2 Mg 0.30743 0.61486 0.15017 1.00000
  Mg3 Mg 0.00000 0.00000 0.50000 1.00000
  Mg4 Mg 0.69257 0.38514 0.84983 1.00000
  Mg5 Mg 0.75905 0.51810 0.51867 1.00000
  Hg1 Hg 0.87391 0.74783 0.15375 1.00000
  Hg2 Hg 0.08562 0.61346 0.82901 1.00000
  Hg3 Hg 0.52784 0.61346 0.82901 1.00000
  Hg4 Hg 0.14247 0.76812 0.53292 1.00000
  Hg5 Hg 0.62565 0.76812 0.53292 1.00000
  Hg6 Hg 0.53185 0.06370 0.71978 1.00000
  Hg7 Hg 0.46815 0.93630 0.28022 1.00000
  Hg8 Hg 0.85753 0.23188 0.46708 1.00000
  Hg9 Hg 0.37435 0.23188 0.46708 1.00000
  Hg10 Hg 0.91438 0.38654 0.17099 1.00000
  Hg11 Hg 0.47216 0.38654 0.17099 1.00000
  Hg12 Hg 0.12609 0.25217 0.84625 1.00000
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