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Na4CdSi4HgO12

Alexandria ALEX

Alex-ID: agm010701424 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Na4CdSi4HgO12
Alex-ID
agm010701424
Elements
5
Sites
22
Space group
C2 (#5)
Crystal system
monoclinic
Volume
314.94
ų
Cell a
5.3029
Å
Cell b
5.3029
Å
Cell c
11.7897
Å
α angle
78.38
°
β angle
78.38
°
γ angle
95.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4CdSi4HgO12
Na
4.00 · 18.2%
Cd
1.00 · 4.5%
Si
4.00 · 18.2%
Hg
1.00 · 4.5%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-2.5379
eV/atom
Corrected total energy
-143.5860
eV
Raw total energy
-135.1585
eV

Electronic Structure

Indirect band gap
2.3991
eV
Direct band gap
2.5537
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D4E12_17_spg5

Decomposition

Na4Cd2Si3O10 Na2Cd3Si3O10 Na2Si2O5 HgO

Computed at

2024-04-08 05:11:58

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: agm010701424).

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 agm010701424
data_agm010701424
_cell_length_a     5.30292
_cell_length_b     5.30292
_cell_length_c     11.78966
_cell_angle_alpha  78.37598
_cell_angle_beta   78.37598
_cell_angle_gamma  95.38080
_cell_volume       314.94162
_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 0.62961 0.65398 0.65245 1.00000
  Na2 Na 0.34602 0.37039 0.34755 1.00000
  Na3 Na 0.53847 0.05315 0.84417 1.00000
  Na4 Na 0.94685 0.46153 0.15583 1.00000
  Cd1 Cd 0.76958 0.23042 0.50000 1.00000
  Si1 Si 0.15345 0.08175 0.67175 1.00000
  Si2 Si 0.91825 0.84655 0.32825 1.00000
  Si3 Si 0.07580 0.50560 0.82505 1.00000
  Si4 Si 0.49440 0.92420 0.17495 1.00000
  Hg1 Hg 0.52417 0.47583 0.00000 1.00000
  O1 O 0.34113 0.16791 0.54058 1.00000
  O2 O 0.83209 0.65887 0.45942 1.00000
  O3 O 0.11981 0.46191 0.95915 1.00000
  O4 O 0.53809 0.88019 0.04085 1.00000
  O5 O 0.22588 0.29880 0.75234 1.00000
  O6 O 0.70120 0.77412 0.24766 1.00000
  O7 O 0.22828 0.80169 0.74650 1.00000
  O8 O 0.19831 0.77172 0.25350 1.00000
  O9 O 0.84609 0.04980 0.67183 1.00000
  O10 O 0.95020 0.15391 0.32817 1.00000
  O11 O 0.76867 0.47240 0.82179 1.00000
  O12 O 0.52760 0.23133 0.17821 1.00000
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