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Mg3Cd2Hg5

Alexandria ALEX

Alex-ID: agm005630786 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Mg3Cd2Hg5
Alex-ID
agm005630786
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
461.36
ų
Cell a
6.6934
Å
Cell b
8.5553
Å
Cell c
8.5553
Å
α angle
107.06
°
β angle
95.87
°
γ angle
95.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Cd2Hg5
Mg
6.00 · 30.0%
Cd
4.00 · 20.0%
Hg
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0460
eV/atom
Formation energy
-0.0677
eV/atom
Corrected total energy
-18.2259
eV
Raw total energy
-18.2259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0889
eV
DOS at Fermi level
2.7510
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_98_spg15

Decomposition

Hg Cd MgHg

Computed at

2023-06-24 20:53:57.785472

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: agm005630786).

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 agm005630786
data_agm005630786
_cell_length_a     6.69341
_cell_length_b     8.55533
_cell_length_c     8.55531
_cell_angle_alpha  107.06256
_cell_angle_beta   95.87041
_cell_angle_gamma  95.87048
_cell_volume       461.36404
_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
  Mg1 Mg 0.59654 0.51041 0.78549 1.00000
  Mg2 Mg 0.09654 0.78548 0.51041 1.00000
  Mg3 Mg 0.40346 0.48959 0.21451 1.00000
  Mg4 Mg 0.90346 0.21452 0.48959 1.00000
  Mg5 Mg 0.25000 0.03816 0.96184 1.00000
  Mg6 Mg 0.75000 0.96184 0.03816 1.00000
  Cd1 Cd 0.87351 0.60689 0.14132 1.00000
  Cd2 Cd 0.37351 0.14132 0.60689 1.00000
  Cd3 Cd 0.12649 0.39311 0.85868 1.00000
  Cd4 Cd 0.62649 0.85868 0.39311 1.00000
  Hg1 Hg 0.60514 0.27031 0.95492 1.00000
  Hg2 Hg 0.10514 0.95492 0.27032 1.00000
  Hg3 Hg 0.39486 0.72969 0.04508 1.00000
  Hg4 Hg 0.89486 0.04508 0.72968 1.00000
  Hg5 Hg 0.97641 0.71763 0.82914 1.00000
  Hg6 Hg 0.02359 0.28237 0.17086 1.00000
  Hg7 Hg 0.75000 0.53146 0.46854 1.00000
  Hg8 Hg 0.25000 0.46854 0.53146 1.00000
  Hg9 Hg 0.52359 0.17086 0.28237 1.00000
  Hg10 Hg 0.47641 0.82914 0.71763 1.00000
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