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Cd4GaHg

Alexandria ALEX

Alex-ID: agm005759490 · Space group: C2/m (#12)

Basic Information

Formula
Cd4GaHg
Alex-ID
agm005759490
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.44
ų
Cell a
3.5192
Å
Cell b
5.0326
Å
Cell c
8.7985
Å
α angle
109.47
°
β angle
90.00
°
γ angle
110.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4GaHg
Cd
4.00 · 66.7%
Ga
1.00 · 16.7%
Hg
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0516
eV/atom
Formation energy
0.0516
eV/atom
Corrected total energy
-6.7749
eV
Raw total energy
-6.7749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1110_spg12

Decomposition

Cd Ga Hg

Computed at

2023-07-28 09:12:11.824948

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: agm005759490).

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 agm005759490
data_agm005759490
_cell_length_a     3.51916
_cell_length_b     5.03261
_cell_length_c     8.79848
_cell_angle_alpha  109.47099
_cell_angle_beta   90.00027
_cell_angle_gamma  110.46729
_cell_volume       136.43629
_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 0.33416 0.66833 0.17406 1.00000
  Cd2 Cd 0.66584 0.33167 0.82594 1.00000
  Cd3 Cd 0.33383 0.66763 0.65919 1.00000
  Cd4 Cd 0.66617 0.33237 0.34081 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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