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Na2Ca(CdHg)2

Alexandria ALEX

Alex-ID: agm004548741 · Space group: R-3m (#166)

Basic Information

Formula
Na2Ca(CdHg)2
Alex-ID
agm004548741
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
185.19
ų
Cell a
5.0582
Å
Cell b
5.0582
Å
Cell c
8.8532
Å
α angle
73.40
°
β angle
73.40
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ca(CdHg)2
Na
2.00 · 28.6%
Ca
1.00 · 14.3%
Cd
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0376
eV/atom
Formation energy
-0.2317
eV/atom
Corrected total energy
-8.8313
eV
Raw total energy
-8.8313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0990
eV
DOS at Fermi level
2.9360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

CaCd2 NaHg

Computed at

2022-06-22 07:33:53.979530

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: agm004548741).

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 agm004548741
data_agm004548741
_cell_length_a     5.05824
_cell_length_b     5.05824
_cell_length_c     8.85316
_cell_angle_alpha  73.40086
_cell_angle_beta   73.40086
_cell_angle_gamma  60.00000
_cell_volume       185.18753
_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 0.13522 0.13522 0.59434 1.00000
  Na2 Na 0.86478 0.86478 0.40566 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.73278 0.73278 0.80166 1.00000
  Cd2 Cd 0.26722 0.26722 0.19834 1.00000
  Hg1 Hg 0.59898 0.59898 0.20305 1.00000
  Hg2 Hg 0.40102 0.40102 0.79695 1.00000
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