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Cd3Ga2Hg

Alexandria ALEX

Alex-ID: agm005776778 · Space group: C2/c (#15)

Basic Information

Formula
Cd3Ga2Hg
Alex-ID
agm005776778
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
269.88
ų
Cell a
5.0036
Å
Cell b
5.0036
Å
Cell c
11.1477
Å
α angle
91.19
°
β angle
91.19
°
γ angle
104.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3Ga2Hg
Cd
6.00 · 50.0%
Ga
4.00 · 33.3%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0749
eV/atom
Formation energy
0.0749
eV/atom
Corrected total energy
-17.4819
eV
Raw total energy
-17.4819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0815
eV
DOS at Fermi level
3.2310
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1029_spg15

Decomposition

Cd Ga Hg

Computed at

2023-08-17 21:04:57.862803

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: agm005776778).

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 agm005776778
data_agm005776778
_cell_length_a     5.00363
_cell_length_b     5.00363
_cell_length_c     11.14773
_cell_angle_alpha  91.19001
_cell_angle_beta   91.18999
_cell_angle_gamma  104.64261
_cell_volume       269.87759
_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 0.18712 0.31647 0.50032 1.00000
  Cd2 Cd 0.68353 0.81288 0.99969 1.00000
  Cd3 Cd 0.81288 0.68353 0.49968 1.00000
  Cd4 Cd 0.31647 0.18712 0.00031 1.00000
  Cd5 Cd 0.44200 0.55800 0.25000 1.00000
  Cd6 Cd 0.55800 0.44200 0.75000 1.00000
  Ga1 Ga 0.87473 0.36882 0.12297 1.00000
  Ga2 Ga 0.63118 0.12527 0.37703 1.00000
  Ga3 Ga 0.12527 0.63118 0.87703 1.00000
  Ga4 Ga 0.36882 0.87473 0.62297 1.00000
  Hg1 Hg 0.07106 0.92894 0.25000 1.00000
  Hg2 Hg 0.92894 0.07106 0.75000 1.00000
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