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Mg5Cd(InHg)2

Alexandria ALEX

Alex-ID: agm005137019 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Mg5Cd(InHg)2
Alex-ID
agm005137019
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
476.56
ų
Cell a
3.2727
Å
Cell b
12.0672
Å
Cell c
12.0672
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Cd(InHg)2
Mg
10.00 · 50.0%
Cd
2.00 · 10.0%
In
4.00 · 20.0%
Hg
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0772
eV/atom
Formation energy
-0.0588
eV/atom
Corrected total energy
-31.4913
eV
Raw total energy
-31.4913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3340
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

MgIn6 Mg3CdHg2 Mg4In3

Computed at

2022-07-14 23:14:27.592562

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: agm005137019).

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 agm005137019
data_agm005137019
_cell_length_a     3.27265
_cell_length_b     12.06723
_cell_length_c     12.06723
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       476.55677
_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 0.50000 0.20687 0.01305 1.00000
  Mg2 Mg 0.50000 0.79313 0.98695 1.00000
  Mg3 Mg 0.50000 0.01305 0.79313 1.00000
  Mg4 Mg 0.50000 0.70687 0.48695 1.00000
  Mg5 Mg 0.50000 0.98695 0.20687 1.00000
  Mg6 Mg 0.50000 0.29313 0.51305 1.00000
  Mg7 Mg 0.50000 0.51305 0.70687 1.00000
  Mg8 Mg 0.50000 0.48695 0.29313 1.00000
  Mg9 Mg 0.50000 0.50000 0.00000 1.00000
  Mg10 Mg 0.50000 0.00000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.67946 0.17946 1.00000
  In2 In 0.00000 0.32054 0.82054 1.00000
  In3 In 0.00000 0.17946 0.32054 1.00000
  In4 In 0.00000 0.82054 0.67946 1.00000
  Hg1 Hg 0.00000 0.14240 0.64240 1.00000
  Hg2 Hg 0.00000 0.85760 0.35760 1.00000
  Hg3 Hg 0.00000 0.64240 0.85760 1.00000
  Hg4 Hg 0.00000 0.35760 0.14240 1.00000
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