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Na(Cd5Hg)2

Alexandria ALEX

Alex-ID: agm003385987 · Space group: C2/m (#12)

Basic Information

Formula
Na(Cd5Hg)2
Alex-ID
agm003385987
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.28
ų
Cell a
6.0964
Å
Cell b
7.9043
Å
Cell c
7.8583
Å
α angle
80.53
°
β angle
67.05
°
γ angle
64.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Cd5Hg)2
Na
1.00 · 7.7%
Cd
10.00 · 76.9%
Hg
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0631
eV/atom
Formation energy
0.0183
eV/atom
Corrected total energy
-11.0393
eV
Raw total energy
-11.0393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

NaHg2 Cd

Computed at

2022-02-16 14:58:10.144715

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: agm003385987).

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 agm003385987
data_agm003385987
_cell_length_a     6.09636
_cell_length_b     7.90428
_cell_length_c     7.85829
_cell_angle_alpha  80.53361
_cell_angle_beta   67.05335
_cell_angle_gamma  64.70826
_cell_volume       315.27878
_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 0.36891 0.64733 0.64414 1.00000
  Cd2 Cd 0.63109 0.35267 0.35586 1.00000
  Cd3 Cd 0.99092 0.35188 0.64470 1.00000
  Cd4 Cd 0.00908 0.64812 0.35530 1.00000
  Cd5 Cd 0.00000 0.00000 0.50000 1.00000
  Cd6 Cd 0.50000 0.00000 0.50000 1.00000
  Cd7 Cd 0.28762 0.21326 0.21427 1.00000
  Cd8 Cd 0.71238 0.78674 0.78573 1.00000
  Cd9 Cd 0.49829 0.79089 0.21051 1.00000
  Cd10 Cd 0.50171 0.20911 0.78949 1.00000
  Hg1 Hg 0.00000 0.50000 0.00000 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
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