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Na5CdHg

Alexandria ALEX

Alex-ID: agm005751946 · Space group: C2/c (#15)

Basic Information

Formula
Na5CdHg
Alex-ID
agm005751946
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
425.16
ų
Cell a
6.3502
Å
Cell b
8.6068
Å
Cell c
9.6438
Å
α angle
116.50
°
β angle
112.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5CdHg
Na
10.00 · 71.4%
Cd
2.00 · 14.3%
Hg
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
-0.0862
eV/atom
Corrected total energy
-16.9668
eV
Raw total energy
-16.9668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
4.9534
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_383_spg15

Decomposition

Na6Cd7 Na8Hg3 Na

Computed at

2023-07-14 13:58:54.378684

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: agm005751946).

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 agm005751946
data_agm005751946
_cell_length_a     6.35019
_cell_length_b     8.60678
_cell_length_c     9.64383
_cell_angle_alpha  116.50222
_cell_angle_beta   112.80447
_cell_angle_gamma  90.00000
_cell_volume       425.15940
_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 0.40779 0.78273 0.85831 1.00000
  Na2 Na 0.39122 0.87563 0.26659 1.00000
  Na3 Na 0.90779 0.57558 0.85831 1.00000
  Na4 Na 0.75000 0.64997 0.50000 1.00000
  Na5 Na 0.10878 0.10904 0.73341 1.00000
  Na6 Na 0.89122 0.89096 0.26659 1.00000
  Na7 Na 0.25000 0.35003 0.50000 1.00000
  Na8 Na 0.09221 0.42442 0.14169 1.00000
  Na9 Na 0.60878 0.12437 0.73341 1.00000
  Na10 Na 0.59221 0.21727 0.14169 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.75000 0.25035 0.50000 1.00000
  Hg2 Hg 0.25000 0.74965 0.50000 1.00000
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