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Cd5(GaHg)2

Alexandria ALEX

Alex-ID: agm003313625 · Space group: Ima2 (#46)

Basic Information

Formula
Cd5(GaHg)2
Alex-ID
agm003313625
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
429.62
ų
Cell a
7.2746
Å
Cell b
7.3039
Å
Cell c
9.5888
Å
α angle
112.39
°
β angle
112.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd5(GaHg)2
Cd
10.00 · 55.6%
Ga
4.00 · 22.2%
Hg
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0783
eV/atom
Formation energy
0.0783
eV/atom
Corrected total energy
-21.3874
eV
Raw total energy
-21.3874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0304
eV
DOS at Fermi level
5.1358
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_201_spg46

Decomposition

Cd Ga Hg

Computed at

2022-01-19 20:07:02.975725

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: agm003313625).

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 agm003313625
data_agm003313625
_cell_length_a     7.27460
_cell_length_b     7.30395
_cell_length_c     9.58878
_cell_angle_alpha  112.38691
_cell_angle_beta   112.29211
_cell_angle_gamma  90.00000
_cell_volume       429.61758
_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 0.14474 0.66455 0.80258 1.00000
  Cd2 Cd 0.85526 0.86197 0.19742 1.00000
  Cd3 Cd 0.15784 0.16455 0.80258 1.00000
  Cd4 Cd 0.84217 0.36197 0.19742 1.00000
  Cd5 Cd 0.31612 0.97416 0.31411 1.00000
  Cd6 Cd 0.68388 0.66005 0.68589 1.00000
  Cd7 Cd 0.49799 0.47416 0.31411 1.00000
  Cd8 Cd 0.50201 0.16005 0.68589 1.00000
  Cd9 Cd 0.15038 0.78280 0.50000 1.00000
  Cd10 Cd 0.84963 0.28280 0.50000 1.00000
  Ga1 Ga 0.13685 0.56336 0.14875 1.00000
  Ga2 Ga 0.86315 0.41462 0.85125 1.00000
  Ga3 Ga 0.51189 0.06336 0.14875 1.00000
  Ga4 Ga 0.48811 0.91462 0.85125 1.00000
  Hg1 Hg 0.00000 0.02708 1.00000 1.00000
  Hg2 Hg 0.50000 0.52708 1.00000 1.00000
  Hg3 Hg 0.25407 0.38741 0.50000 1.00000
  Hg4 Hg 0.74593 0.88741 0.50000 1.00000
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