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CdIn3Hg8

Alexandria ALEX

Alex-ID: agm005962793 · Space group: Fmm2 (#42)

Basic Information

Formula
CdIn3Hg8
Alex-ID
agm005962793
Elements
3
Sites
12
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
319.30
ų
Cell a
10.3646
Å
Cell b
9.2955
Å
Cell c
10.3067
Å
α angle
38.18
°
β angle
114.55
°
γ angle
141.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdIn3Hg8
Cd
1.00 · 8.3%
In
3.00 · 25.0%
Hg
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0674
eV/atom
Formation energy
0.0653
eV/atom
Corrected total energy
-11.3369
eV
Raw total energy
-11.3369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_298_spg42

Decomposition

Cd4In3 CdIn6 Hg

Computed at

2023-09-08 02:55:53.559932

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: agm005962793).

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 agm005962793
data_agm005962793
_cell_length_a     10.36458
_cell_length_b     9.29551
_cell_length_c     10.30669
_cell_angle_alpha  38.18206
_cell_angle_beta   114.55274
_cell_angle_gamma  141.98693
_cell_volume       319.30475
_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 0.09875 0.00000 0.90130 1.00000
  In1 In 0.65037 0.49997 0.84852 1.00000
  In2 In 0.15040 0.50003 0.34849 1.00000
  In3 In 0.59810 0.00000 0.40221 1.00000
  Hg1 Hg 0.05765 0.00000 0.43046 1.00000
  Hg2 Hg 0.50705 0.49181 0.48954 1.00000
  Hg3 Hg 0.01525 0.50819 0.98135 1.00000
  Hg4 Hg 0.56605 0.00000 0.93899 1.00000
  Hg5 Hg 0.74344 1.00000 0.76974 1.00000
  Hg6 Hg 0.68816 0.49745 0.31590 1.00000
  Hg7 Hg 0.19071 0.50255 0.81334 1.00000
  Hg8 Hg 0.23422 1.00000 0.26031 1.00000
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