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Mg4Cd6Hg

Alexandria ALEX

Alex-ID: agm006100795 · Space group: I-42m (#121)

Basic Information

Formula
Mg4Cd6Hg
Alex-ID
agm006100795
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
262.47
ų
Cell a
8.8900
Å
Cell b
8.8900
Å
Cell c
8.8900
Å
α angle
54.57
°
β angle
142.17
°
γ angle
142.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4Cd6Hg
Mg
4.00 · 36.4%
Cd
6.00 · 54.5%
Hg
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1167
eV/atom
Formation energy
0.0138
eV/atom
Corrected total energy
-12.1292
eV
Raw total energy
-12.1292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
3.1841
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_191_spg121

Decomposition

Mg3CdHg2 MgCd3 MgCd

Computed at

2023-10-06 10:55:15

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: agm006100795).

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 agm006100795
data_agm006100795
_cell_length_a     8.88997
_cell_length_b     8.88996
_cell_length_c     8.88997
_cell_angle_alpha  54.57495
_cell_angle_beta   142.16857
_cell_angle_gamma  142.16858
_cell_volume       262.47497
_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 0.00000 0.62416 0.01666 1.00000
  Mg2 Mg 0.39250 0.37584 0.37584 1.00000
  Mg3 Mg 0.00000 0.01666 0.62416 1.00000
  Mg4 Mg 0.60750 0.98334 0.98334 1.00000
  Cd1 Cd 1.00000 0.82261 0.44762 1.00000
  Cd2 Cd 1.00000 0.44762 0.82261 1.00000
  Cd3 Cd 0.37499 0.55238 0.55238 1.00000
  Cd4 Cd 0.50000 0.50000 0.00000 1.00000
  Cd5 Cd 0.62501 0.17739 0.17739 1.00000
  Cd6 Cd 0.50000 0.00000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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