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Cd4In7Hg3

Alexandria ALEX

Alex-ID: agm009795262 · Space group: C2/m (#12)

Basic Information

Formula
Cd4In7Hg3
Alex-ID
agm009795262
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.87
ų
Cell a
8.8611
Å
Cell b
8.8611
Å
Cell c
14.2460
Å
α angle
78.77
°
β angle
78.77
°
γ angle
20.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4In7Hg3
Cd
4.00 · 28.6%
In
7.00 · 50.0%
Hg
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0887
eV/atom
Formation energy
0.0844
eV/atom
Corrected total energy
-22.9830
eV
Raw total energy
-22.9830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2049
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_35_spg12

Decomposition

Cd4In3 CdIn6 Hg

Computed at

2024-03-24 03:38:04.288490

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: agm009795262).

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 agm009795262
data_agm009795262
_cell_length_a     8.86115
_cell_length_b     8.86115
_cell_length_c     14.24605
_cell_angle_alpha  78.76769
_cell_angle_beta   78.76769
_cell_angle_gamma  20.15831
_cell_volume       377.86645
_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 0.33359 0.33359 0.76853 1.00000
  Cd2 Cd 0.66641 0.66641 0.23147 1.00000
  Cd3 Cd 0.12615 0.12615 0.62820 1.00000
  Cd4 Cd 0.87385 0.87385 0.37180 1.00000
  In1 In 0.68689 0.68689 0.43301 1.00000
  In2 In 0.49598 0.49598 0.21955 1.00000
  In3 In 0.16780 0.16780 0.03216 1.00000
  In4 In 0.31311 0.31311 0.56699 1.00000
  In5 In 0.83220 0.83220 0.96784 1.00000
  In6 In 0.00000 0.00000 0.00000 1.00000
  In7 In 0.50402 0.50402 0.78045 1.00000
  Hg1 Hg 0.67337 0.67337 0.81784 1.00000
  Hg2 Hg 0.32663 0.32663 0.18216 1.00000
  Hg3 Hg 0.00000 0.00000 0.50000 1.00000
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