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NaCd5Hg7

Alexandria ALEX

Alex-ID: agm003679342 · Space group: Cm (#8)

Basic Information

Formula
NaCd5Hg7
Alex-ID
agm003679342
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
333.41
ų
Cell a
6.1247
Å
Cell b
8.0218
Å
Cell c
8.0219
Å
α angle
84.56
°
β angle
67.04
°
γ angle
67.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCd5Hg7
Na
1.00 · 7.7%
Cd
5.00 · 38.5%
Hg
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0556
eV/atom
Formation energy
0.0084
eV/atom
Corrected total energy
-8.3542
eV
Raw total energy
-8.3542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7518
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_46_spg8

Decomposition

NaHg3 Hg Cd

Computed at

2022-04-10 07:29:45.688222

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: agm003679342).

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 agm003679342
data_agm003679342
_cell_length_a     6.12468
_cell_length_b     8.02185
_cell_length_c     8.02185
_cell_angle_alpha  84.56076
_cell_angle_beta   67.04468
_cell_angle_gamma  67.04441
_cell_volume       333.40833
_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 0.97295 0.01683 0.01684 1.00000
  Cd1 Cd 0.49215 0.97584 0.50284 1.00000
  Cd2 Cd 0.98740 0.01153 0.48400 1.00000
  Cd3 Cd 0.49215 0.50284 0.97584 1.00000
  Cd4 Cd 0.98741 0.48400 0.01153 1.00000
  Cd5 Cd 0.76916 0.73162 0.73162 1.00000
  Hg1 Hg 0.66115 0.37619 0.37618 1.00000
  Hg2 Hg 0.30945 0.67558 0.67558 1.00000
  Hg3 Hg 0.01004 0.30961 0.67961 1.00000
  Hg4 Hg 0.01004 0.67960 0.30962 1.00000
  Hg5 Hg 0.31825 0.25236 0.25236 1.00000
  Hg6 Hg 0.49493 0.83131 0.15269 1.00000
  Hg7 Hg 0.49493 0.15269 0.83131 1.00000
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