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Cd8Hg3

Alexandria ALEX

Alex-ID: agm005536099 · Space group: C2/m (#12)

Basic Information

Formula
Cd8Hg3
Alex-ID
agm005536099
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.62
ų
Cell a
4.1885
Å
Cell b
5.2414
Å
Cell c
12.9211
Å
α angle
92.96
°
β angle
90.00
°
γ angle
113.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd8Hg3
Cd
8.00 · 72.7%
Hg
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
0.0323
eV/atom
Corrected total energy
-8.1155
eV
Raw total energy
-8.1155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0687
eV
DOS at Fermi level
3.1406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8_86_spg12

Decomposition

Hg Cd

Computed at

2023-05-28 05:05:36.983727

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: agm005536099).

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 agm005536099
data_agm005536099
_cell_length_a     4.18847
_cell_length_b     5.24136
_cell_length_c     12.92114
_cell_angle_alpha  92.95914
_cell_angle_beta   89.99997
_cell_angle_gamma  113.55176
_cell_volume       259.61968
_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 0.72680 0.45360 0.09215 1.00000
  Cd2 Cd 0.27320 0.54640 0.90785 1.00000
  Cd3 Cd 0.54659 0.09318 0.81930 1.00000
  Cd4 Cd 0.45341 0.90682 0.18070 1.00000
  Cd5 Cd 0.81971 0.63942 0.73015 1.00000
  Cd6 Cd 0.18029 0.36058 0.26985 1.00000
  Cd7 Cd 0.63528 0.27054 0.45347 1.00000
  Cd8 Cd 0.36472 0.72946 0.54653 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.90838 0.81677 0.36402 1.00000
  Hg3 Hg 0.09162 0.18323 0.63598 1.00000
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