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NaCdHg4

Alexandria ALEX

Alex-ID: agm003734845 · Space group: Cmcm (#63)

Basic Information

Formula
NaCdHg4
Alex-ID
agm003734845
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
337.19
ų
Cell a
5.2747
Å
Cell b
8.3270
Å
Cell c
8.1174
Å
α angle
90.00
°
β angle
108.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCdHg4
Na
2.00 · 16.7%
Cd
2.00 · 16.7%
Hg
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0809
eV/atom
Formation energy
-0.0213
eV/atom
Corrected total energy
-7.6284
eV
Raw total energy
-7.6284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7608
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1123_spg63

Decomposition

NaHg3 Hg Cd

Computed at

2022-04-18 17:05:27.586939

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: agm003734845).

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 agm003734845
data_agm003734845
_cell_length_a     5.27469
_cell_length_b     8.32695
_cell_length_c     8.11743
_cell_angle_alpha  90.00000
_cell_angle_beta   108.95948
_cell_angle_gamma  90.00000
_cell_volume       337.19217
_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 0.36567 0.75000 0.73135 1.00000
  Na2 Na 0.63433 0.25000 0.26865 1.00000
  Cd1 Cd 0.15153 0.75000 0.30305 1.00000
  Cd2 Cd 0.84847 0.25000 0.69695 1.00000
  Hg1 Hg 0.22100 0.42353 0.44199 1.00000
  Hg2 Hg 0.77900 0.57647 0.55801 1.00000
  Hg3 Hg 0.22100 0.07647 0.44199 1.00000
  Hg4 Hg 0.77900 0.92353 0.55801 1.00000
  Hg5 Hg 0.56143 0.75000 0.12287 1.00000
  Hg6 Hg 0.43857 0.25000 0.87713 1.00000
  Hg7 Hg 0.00000 0.50000 0.00000 1.00000
  Hg8 Hg 0.00000 0.00000 0.00000 1.00000
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