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CdSiSnHg

Alexandria ALEX

Alex-ID: agm002020804 · Space group: Cm (#8)

Basic Information

Formula
CdSiSnHg
Alex-ID
agm002020804
Elements
4
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
203.75
ų
Cell a
7.7522
Å
Cell b
3.9921
Å
Cell c
6.9736
Å
α angle
90.00
°
β angle
109.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdSiSnHg
Cd
2.00 · 25.0%
Si
2.00 · 25.0%
Sn
2.00 · 25.0%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2430
eV/atom
Formation energy
0.2430
eV/atom
Corrected total energy
-19.4767
eV
Raw total energy
-19.4767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0346
eV
DOS at Fermi level
2.1059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_781_spg160

Decomposition

Cd Sn Si Hg

Computed at

2021-11-13 07:51:19.845068

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: agm002020804).

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 agm002020804
data_agm002020804
_cell_length_a     7.75224
_cell_length_b     3.99206
_cell_length_c     6.97363
_cell_angle_alpha  90.00000
_cell_angle_beta   109.24884
_cell_angle_gamma  90.00000
_cell_volume       203.75073
_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
  Cd1 Cd 0.95539 0.00000 0.43763 1.00000
  Cd2 Cd 0.95539 0.50000 0.93763 1.00000
  Si1 Si 0.19240 0.00000 0.17873 1.00000
  Si2 Si 0.19240 0.50000 0.67873 1.00000
  Sn1 Sn 0.38504 0.00000 0.58040 1.00000
  Sn2 Sn 0.38504 0.50000 0.08040 1.00000
  Hg1 Hg 0.68740 0.00000 0.01560 1.00000
  Hg2 Hg 0.68740 0.50000 0.51560 1.00000
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