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Na2(CdHg)5

Alexandria ALEX

Alex-ID: agm005663663 · Space group: C2/m (#12)

Basic Information

Formula
Na2(CdHg)5
Alex-ID
agm005663663
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.05
ų
Cell a
4.4901
Å
Cell b
7.6015
Å
Cell c
9.3721
Å
α angle
75.45
°
β angle
76.14
°
γ angle
72.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2(CdHg)5
Na
2.00 · 16.7%
Cd
5.00 · 41.7%
Hg
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-0.0640
eV/atom
Corrected total energy
-9.8288
eV
Raw total energy
-9.8288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0284
eV
DOS at Fermi level
3.2899
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

NaHg3 NaHg2 Cd

Computed at

2023-06-19 03:46:51.919171

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: agm005663663).

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 agm005663663
data_agm005663663
_cell_length_a     4.49007
_cell_length_b     7.60147
_cell_length_c     9.37209
_cell_angle_alpha  75.45394
_cell_angle_beta   76.14032
_cell_angle_gamma  72.82193
_cell_volume       291.04717
_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 0.91480 0.41740 0.75300 1.00000
  Na2 Na 0.08520 0.58260 0.24700 1.00000
  Cd1 Cd 0.83014 0.83570 0.50402 1.00000
  Cd2 Cd 0.24380 0.76368 0.74872 1.00000
  Cd3 Cd 0.75620 0.23632 0.25128 1.00000
  Cd4 Cd 0.16986 0.16430 0.49598 1.00000
  Cd5 Cd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.33308 0.32982 0.00401 1.00000
  Hg3 Hg 0.41986 0.90616 0.25413 1.00000
  Hg4 Hg 0.58014 0.09384 0.74587 1.00000
  Hg5 Hg 0.66692 0.67018 0.99599 1.00000
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