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Cd4GaHg9

Alexandria ALEX

Alex-ID: agm006046579 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Cd4GaHg9
Alex-ID
agm006046579
Elements
3
Sites
28
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
731.34
ų
Cell a
9.5158
Å
Cell b
9.5158
Å
Cell c
9.3260
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4GaHg9
Cd
8.00 · 28.6%
Ga
2.00 · 7.1%
Hg
18.00 · 64.3%

Energy & Stability

Energy above hull
0.0812
eV/atom
Formation energy
0.0812
eV/atom
Corrected total energy
-17.6695
eV
Raw total energy
-17.6695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3725
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C9_2_spg194

Decomposition

Cd Ga Hg

Computed at

2023-08-08 12:55:17.848002

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: agm006046579).

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 agm006046579
data_agm006046579
_cell_length_a     9.51584
_cell_length_b     9.51584
_cell_length_c     9.32602
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       731.34377
_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 0.11770 0.23540 0.25000 1.00000
  Cd2 Cd 0.11770 0.88230 0.25000 1.00000
  Cd3 Cd 0.76460 0.88230 0.25000 1.00000
  Cd4 Cd 0.88230 0.76460 0.75000 1.00000
  Cd5 Cd 0.88230 0.11770 0.75000 1.00000
  Cd6 Cd 0.23540 0.11770 0.75000 1.00000
  Cd7 Cd 0.00000 0.00000 0.00000 1.00000
  Cd8 Cd 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.66667 0.33333 0.25000 1.00000
  Ga2 Ga 0.33333 0.66667 0.75000 1.00000
  Hg1 Hg 0.79586 0.59172 0.04702 1.00000
  Hg2 Hg 0.79586 0.20414 0.04702 1.00000
  Hg3 Hg 0.40828 0.20414 0.04702 1.00000
  Hg4 Hg 0.20414 0.40828 0.95298 1.00000
  Hg5 Hg 0.20414 0.79586 0.95298 1.00000
  Hg6 Hg 0.59172 0.79586 0.95298 1.00000
  Hg7 Hg 0.20414 0.40828 0.54702 1.00000
  Hg8 Hg 0.20414 0.79586 0.54702 1.00000
  Hg9 Hg 0.59172 0.79586 0.54702 1.00000
  Hg10 Hg 0.79586 0.59172 0.45298 1.00000
  Hg11 Hg 0.79586 0.20414 0.45298 1.00000
  Hg12 Hg 0.40828 0.20414 0.45298 1.00000
  Hg13 Hg 0.45257 0.90514 0.25000 1.00000
  Hg14 Hg 0.45257 0.54743 0.25000 1.00000
  Hg15 Hg 0.09486 0.54743 0.25000 1.00000
  Hg16 Hg 0.54743 0.09486 0.75000 1.00000
  Hg17 Hg 0.54743 0.45257 0.75000 1.00000
  Hg18 Hg 0.90514 0.45257 0.75000 1.00000
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