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Na2Cd5Hg12

Alexandria ALEX

Alex-ID: agm003369486 · Space group: C2/m (#12)

Basic Information

Formula
Na2Cd5Hg12
Alex-ID
agm003369486
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
497.13
ų
Cell a
9.1502
Å
Cell b
8.3637
Å
Cell c
7.7807
Å
α angle
86.49
°
β angle
90.00
°
γ angle
123.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Cd5Hg12
Na
2.00 · 10.5%
Cd
5.00 · 26.3%
Hg
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0604
eV/atom
Formation energy
-0.0041
eV/atom
Corrected total energy
-11.6655
eV
Raw total energy
-11.6655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
4.6740
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_88_spg12

Decomposition

NaHg3 Hg Cd

Computed at

2022-02-07 05:33:48.724206

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: agm003369486).

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 agm003369486
data_agm003369486
_cell_length_a     9.15019
_cell_length_b     8.36371
_cell_length_c     7.78073
_cell_angle_alpha  86.49031
_cell_angle_beta   90.00000
_cell_angle_gamma  123.16267
_cell_volume       497.13400
_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 0.77859 0.00000 0.00000 1.00000
  Na2 Na 0.22141 1.00000 0.00000 1.00000
  Cd1 Cd 0.25565 0.51129 0.52025 1.00000
  Cd2 Cd 0.34991 0.69982 0.10446 1.00000
  Cd3 Cd 0.00000 0.00000 0.50000 1.00000
  Cd4 Cd 0.65009 0.30018 0.89554 1.00000
  Cd5 Cd 0.74435 0.48871 0.47975 1.00000
  Hg1 Hg 0.83318 0.66637 0.10469 1.00000
  Hg2 Hg 0.03175 0.64094 0.77865 1.00000
  Hg3 Hg 0.60919 0.64094 0.77865 1.00000
  Hg4 Hg 0.15291 0.78932 0.37793 1.00000
  Hg5 Hg 0.63640 0.78932 0.37793 1.00000
  Hg6 Hg 0.44734 0.89467 0.73195 1.00000
  Hg7 Hg 0.55266 0.10533 0.26805 1.00000
  Hg8 Hg 0.84709 0.21068 0.62207 1.00000
  Hg9 Hg 0.36360 0.21068 0.62207 1.00000
  Hg10 Hg 0.96825 0.35906 0.22135 1.00000
  Hg11 Hg 0.39081 0.35906 0.22135 1.00000
  Hg12 Hg 0.16682 0.33363 0.89531 1.00000
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