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Mg2(CdHg)3

Alexandria ALEX

Alex-ID: agm009409708 · Space group: R3m (#160)

Basic Information

Formula
Mg2(CdHg)3
Alex-ID
agm009409708
Elements
3
Sites
8
Space group
R3m (#160)
Crystal system
trigonal
Volume
179.06
ų
Cell a
8.6542
Å
Cell b
8.6542
Å
Cell c
8.6542
Å
α angle
33.83
°
β angle
33.83
°
γ angle
33.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2(CdHg)3
Mg
2.00 · 25.0%
Cd
3.00 · 37.5%
Hg
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0517
eV/atom
Formation energy
-0.0431
eV/atom
Corrected total energy
-7.3878
eV
Raw total energy
-7.3878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0632
eV
DOS at Fermi level
4.0852
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_265_spg8

Decomposition

Hg Cd MgHg

Computed at

2024-04-22 17:03:14.371205

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: agm009409708).

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 agm009409708
data_agm009409708
_cell_length_a     8.65416
_cell_length_b     8.65416
_cell_length_c     8.65416
_cell_angle_alpha  33.83395
_cell_angle_beta   33.83395
_cell_angle_gamma  33.83395
_cell_volume       179.05843
_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 0.00368 0.00368 0.00368 1.00000
  Mg2 Mg 0.49602 0.49602 0.49602 1.00000
  Cd1 Cd 0.24905 0.24905 0.24905 1.00000
  Cd2 Cd 0.75103 0.75103 0.75103 1.00000
  Cd3 Cd 0.62481 0.62481 0.62481 1.00000
  Hg1 Hg 0.12542 0.12542 0.12542 1.00000
  Hg2 Hg 0.87889 0.87889 0.87889 1.00000
  Hg3 Hg 0.37110 0.37110 0.37110 1.00000
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