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Cd5Sn2Hg5

Alexandria ALEX

Alex-ID: agm005644633 · Space group: C2/m (#12)

Basic Information

Formula
Cd5Sn2Hg5
Alex-ID
agm005644633
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.30
ų
Cell a
4.2449
Å
Cell b
7.5999
Å
Cell c
10.1461
Å
α angle
74.22
°
β angle
77.93
°
γ angle
73.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd5Sn2Hg5
Cd
5.00 · 41.7%
Sn
2.00 · 16.7%
Hg
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0733
eV/atom
Formation energy
0.0733
eV/atom
Corrected total energy
-13.5487
eV
Raw total energy
-13.5487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0761
eV
DOS at Fermi level
4.5288
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_49_spg12

Decomposition

Cd Sn Hg

Computed at

2023-06-18 22:41:59.048935

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: agm005644633).

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 agm005644633
data_agm005644633
_cell_length_a     4.24490
_cell_length_b     7.59994
_cell_length_c     10.14605
_cell_angle_alpha  74.22250
_cell_angle_beta   77.92512
_cell_angle_gamma  73.78333
_cell_volume       299.29566
_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 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.32851 0.33475 0.00824 1.00000
  Cd3 Cd 0.38641 0.97588 0.25130 1.00000
  Cd4 Cd 0.61359 0.02412 0.74870 1.00000
  Cd5 Cd 0.67149 0.66525 0.99176 1.00000
  Sn1 Sn 0.94687 0.34927 0.75699 1.00000
  Sn2 Sn 0.05313 0.65073 0.24301 1.00000
  Hg1 Hg 0.83286 0.83383 0.50045 1.00000
  Hg2 Hg 0.27437 0.69797 0.75329 1.00000
  Hg3 Hg 0.72563 0.30203 0.24671 1.00000
  Hg4 Hg 0.16714 0.16617 0.49955 1.00000
  Hg5 Hg 0.00000 0.00000 0.00000 1.00000
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