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Na2Cd2Hg4Pb

Alexandria ALEX

Alex-ID: agm004569331 · Space group: P-1 (#2)

Basic Information

Formula
Na2Cd2Hg4Pb
Alex-ID
agm004569331
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
242.85
ų
Cell a
5.7504
Å
Cell b
8.3040
Å
Cell c
7.6261
Å
α angle
131.43
°
β angle
106.99
°
γ angle
94.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Cd2Hg4Pb
Na
2.00 · 22.2%
Cd
2.00 · 22.2%
Hg
4.00 · 44.4%
Pb
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0618
eV/atom
Formation energy
-0.0678
eV/atom
Corrected total energy
-10.2472
eV
Raw total energy
-10.2472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1004
eV
DOS at Fermi level
3.1123
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_295_spg2

Decomposition

NaHg2 Pb Cd

Computed at

2022-06-19 16:44:21.569229

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: agm004569331).

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 agm004569331
data_agm004569331
_cell_length_a     5.75043
_cell_length_b     8.30402
_cell_length_c     7.62613
_cell_angle_alpha  131.43296
_cell_angle_beta   106.99481
_cell_angle_gamma  94.00814
_cell_volume       242.85475
_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 0.30457 0.78988 0.61679 1.00000
  Na2 Na 0.69543 0.21012 0.38321 1.00000
  Cd1 Cd 0.81744 0.33749 0.96709 1.00000
  Cd2 Cd 0.18256 0.66251 0.03291 1.00000
  Hg1 Hg 0.58610 0.61906 0.85104 1.00000
  Hg2 Hg 0.76044 0.86303 0.45513 1.00000
  Hg3 Hg 0.41390 0.38094 0.14896 1.00000
  Hg4 Hg 0.23956 0.13697 0.54487 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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