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Na(CdHg5)2

Alexandria ALEX

Alex-ID: agm003385988 · Space group: Fmmm (#69)

Basic Information

Formula
Na(CdHg5)2
Alex-ID
agm003385988
Elements
3
Sites
13
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
357.97
ų
Cell a
6.0344
Å
Cell b
8.1789
Å
Cell c
8.3663
Å
α angle
82.35
°
β angle
68.86
°
γ angle
68.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(CdHg5)2
Na
1.00 · 7.7%
Cd
2.00 · 15.4%
Hg
10.00 · 76.9%

Energy & Stability

Energy above hull
0.0823
eV/atom
Formation energy
0.0352
eV/atom
Corrected total energy
-6.3182
eV
Raw total energy
-6.3182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7984
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

NaHg3 Hg Cd

Computed at

2022-02-12 11:47:41.186103

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: agm003385988).

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 agm003385988
data_agm003385988
_cell_length_a     6.03444
_cell_length_b     8.17890
_cell_length_c     8.36628
_cell_angle_alpha  82.35462
_cell_angle_beta   68.86046
_cell_angle_gamma  68.35203
_cell_volume       357.96660
_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 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.50000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.35320 0.64212 0.65147 1.00000
  Hg2 Hg 0.64680 0.35788 0.34853 1.00000
  Hg3 Hg 0.99533 0.35788 0.65147 1.00000
  Hg4 Hg 0.00467 0.64212 0.34853 1.00000
  Hg5 Hg 0.00000 0.00000 0.50000 1.00000
  Hg6 Hg 0.50000 0.00000 0.50000 1.00000
  Hg7 Hg 0.29509 0.20700 0.20282 1.00000
  Hg8 Hg 0.70491 0.79300 0.79718 1.00000
  Hg9 Hg 0.50209 0.79300 0.20282 1.00000
  Hg10 Hg 0.49791 0.20700 0.79718 1.00000
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