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HEAS Data Platform · Materials Science Database

Cd3Hg12Au5

Alexandria ALEX

Alex-ID: agm001253262 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Cd3Hg12Au5
Alex-ID
agm001253262
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,365.91
ų
Cell a
14.5392
Å
Cell b
14.5392
Å
Cell c
14.5392
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3Hg12Au5
Cd
12.00 · 15.0%
Au
20.00 · 25.0%
Hg
48.00 · 60.0%

Energy & Stability

Energy above hull
0.2304
eV/atom
Formation energy
0.1655
eV/atom
Corrected total energy
-80.7171
eV
Raw total energy
-80.7171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.4600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

Cd2Au3 CdAu3 Hg

Computed at

2021-07-02 06:33:44.014291

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: agm001253262).

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 agm001253262
data_agm001253262
_cell_length_a     14.53918
_cell_length_b     14.53918
_cell_length_c     14.53918
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2365.90896
_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 0.75000 0.37500 0.12500 1.00000
  Cd2 Cd 0.87500 0.75000 0.12500 1.00000
  Cd3 Cd 0.37500 0.75000 0.62500 1.00000
  Cd4 Cd 0.25000 0.12500 0.37500 1.00000
  Cd5 Cd 0.87500 0.12500 0.25000 1.00000
  Cd6 Cd 0.37500 0.62500 0.25000 1.00000
  Cd7 Cd 0.62500 0.37500 0.75000 1.00000
  Cd8 Cd 0.12500 0.87500 0.75000 1.00000
  Cd9 Cd 0.75000 0.87500 0.62500 1.00000
  Cd10 Cd 0.62500 0.25000 0.37500 1.00000
  Cd11 Cd 0.12500 0.25000 0.87500 1.00000
  Cd12 Cd 0.25000 0.62500 0.87500 1.00000
  Au1 Au 0.12500 0.37500 0.25000 1.00000
  Au2 Au 0.00000 0.50000 0.00000 1.00000
  Au3 Au 0.00000 0.00000 0.00000 1.00000
  Au4 Au 0.37500 0.25000 0.12500 1.00000
  Au5 Au 0.50000 0.00000 0.50000 1.00000
  Au6 Au 0.50000 0.50000 0.00000 1.00000
  Au7 Au 0.12500 0.75000 0.37500 1.00000
  Au8 Au 0.75000 0.12500 0.87500 1.00000
  Au9 Au 0.75000 0.62500 0.37500 1.00000
  Au10 Au 0.37500 0.12500 0.75000 1.00000
  Au11 Au 0.62500 0.87500 0.25000 1.00000
  Au12 Au 0.50000 0.50000 0.50000 1.00000
  Au13 Au 0.50000 0.00000 0.00000 1.00000
  Au14 Au 0.00000 0.00000 0.50000 1.00000
  Au15 Au 0.25000 0.37500 0.62500 1.00000
  Au16 Au 0.25000 0.87500 0.12500 1.00000
  Au17 Au 0.00000 0.50000 0.50000 1.00000
  Au18 Au 0.87500 0.25000 0.62500 1.00000
  Au19 Au 0.62500 0.75000 0.87500 1.00000
  Au20 Au 0.87500 0.62500 0.75000 1.00000
  Hg1 Hg 0.72796 0.12951 0.05773 1.00000
  Hg2 Hg 0.32977 0.55773 0.42822 1.00000
  Hg3 Hg 0.94227 0.37049 0.27204 1.00000
  Hg4 Hg 0.55773 0.22796 0.12951 1.00000
  Hg5 Hg 0.59845 0.72796 0.67023 1.00000
  Hg6 Hg 0.94227 0.57178 0.17023 1.00000
  Hg7 Hg 0.32977 0.77204 0.40155 1.00000
  Hg8 Hg 0.07178 0.90155 0.12951 1.00000
  Hg9 Hg 0.57178 0.94227 0.67023 1.00000
  Hg10 Hg 0.72796 0.59845 0.17023 1.00000
  Hg11 Hg 0.77204 0.44227 0.37049 1.00000
  Hg12 Hg 0.82977 0.92822 0.05773 1.00000
  Hg13 Hg 0.12951 0.72796 0.55773 1.00000
  Hg14 Hg 0.37049 0.42822 0.09845 1.00000
  Hg15 Hg 0.09845 0.92822 0.37049 1.00000
  Hg16 Hg 0.40155 0.12951 0.57178 1.00000
  Hg17 Hg 0.09845 0.17023 0.22796 1.00000
  Hg18 Hg 0.44227 0.67023 0.07178 1.00000
  Hg19 Hg 0.82977 0.90155 0.27204 1.00000
  Hg20 Hg 0.12951 0.40155 0.07178 1.00000
  Hg21 Hg 0.37049 0.94227 0.77204 1.00000
  Hg22 Hg 0.57178 0.62951 0.40155 1.00000
  Hg23 Hg 0.92822 0.82977 0.55773 1.00000
  Hg24 Hg 0.77204 0.32977 0.90155 1.00000
  Hg25 Hg 0.42822 0.37049 0.59845 1.00000
  Hg26 Hg 0.07178 0.17023 0.44227 1.00000
  Hg27 Hg 0.22796 0.67023 0.09845 1.00000
  Hg28 Hg 0.17023 0.09845 0.72796 1.00000
  Hg29 Hg 0.62951 0.05773 0.22796 1.00000
  Hg30 Hg 0.87049 0.59845 0.92822 1.00000
  Hg31 Hg 0.55773 0.32977 0.92822 1.00000
  Hg32 Hg 0.59845 0.87049 0.42822 1.00000
  Hg33 Hg 0.90155 0.82977 0.77204 1.00000
  Hg34 Hg 0.90155 0.07178 0.62951 1.00000
  Hg35 Hg 0.87049 0.27204 0.44227 1.00000
  Hg36 Hg 0.17023 0.07178 0.94227 1.00000
  Hg37 Hg 0.62951 0.57178 0.90155 1.00000
  Hg38 Hg 0.42822 0.05773 0.32977 1.00000
  Hg39 Hg 0.27204 0.40155 0.82977 1.00000
  Hg40 Hg 0.22796 0.55773 0.62951 1.00000
  Hg41 Hg 0.92822 0.09845 0.87049 1.00000
  Hg42 Hg 0.67023 0.22796 0.59845 1.00000
  Hg43 Hg 0.44227 0.77204 0.87049 1.00000
  Hg44 Hg 0.05773 0.42822 0.82977 1.00000
  Hg45 Hg 0.40155 0.27204 0.32977 1.00000
  Hg46 Hg 0.05773 0.62951 0.72796 1.00000
  Hg47 Hg 0.67023 0.44227 0.57178 1.00000
  Hg48 Hg 0.27204 0.87049 0.94227 1.00000
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