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Mg7Cd12Hg

Alexandria ALEX

Alex-ID: agm005776468 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Mg7Cd12Hg
Alex-ID
agm005776468
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
496.03
ų
Cell a
5.9970
Å
Cell b
9.9752
Å
Cell c
9.9752
Å
α angle
63.91
°
β angle
78.44
°
γ angle
101.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg7Cd12Hg
Mg
7.00 · 35.0%
Cd
12.00 · 60.0%
Hg
1.00 · 5.0%

Energy & Stability

Energy above hull
0.1067
eV/atom
Formation energy
0.0138
eV/atom
Corrected total energy
-22.3291
eV
Raw total energy
-22.3291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0299
eV
DOS at Fermi level
6.4782
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_97_spg148

Decomposition

Mg3CdHg2 MgCd3 MgCd

Computed at

2023-07-16 01:21:39.975243

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: agm005776468).

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 agm005776468
data_agm005776468
_cell_length_a     5.99700
_cell_length_b     9.97520
_cell_length_c     9.97520
_cell_angle_alpha  63.91135
_cell_angle_beta   78.43976
_cell_angle_gamma  101.56017
_cell_volume       496.02906
_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 0.85125 0.18586 0.14735 1.00000
  Mg2 Mg 0.00140 0.85265 0.33321 1.00000
  Mg3 Mg 0.33461 0.33321 0.81414 1.00000
  Mg4 Mg 0.50000 0.00000 0.00000 1.00000
  Mg5 Mg 0.66539 0.66679 0.18586 1.00000
  Mg6 Mg 0.99860 0.14735 0.66679 1.00000
  Mg7 Mg 0.14875 0.81414 0.85265 1.00000
  Cd1 Cd 0.76085 0.50533 0.98598 1.00000
  Cd2 Cd 0.25318 0.01402 0.49131 1.00000
  Cd3 Cd 0.35743 0.19893 0.14821 1.00000
  Cd4 Cd 0.49436 0.85179 0.34714 1.00000
  Cd5 Cd 0.74448 0.49131 0.49467 1.00000
  Cd6 Cd 0.84150 0.34714 0.80107 1.00000
  Cd7 Cd 0.15850 0.65286 0.19893 1.00000
  Cd8 Cd 0.25552 0.50869 0.50533 1.00000
  Cd9 Cd 0.50564 0.14821 0.65286 1.00000
  Cd10 Cd 0.64257 0.80107 0.85179 1.00000
  Cd11 Cd 0.74682 0.98598 0.50869 1.00000
  Cd12 Cd 0.23915 0.49467 0.01402 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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