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Mg5CdInHg2

Alexandria ALEX

Alex-ID: agm005176345 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Mg5CdInHg2
Alex-ID
agm005176345
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
435.95
ų
Cell a
7.7684
Å
Cell b
7.7684
Å
Cell c
9.0752
Å
α angle
115.34
°
β angle
115.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5CdInHg2
Mg
10.00 · 55.6%
Cd
2.00 · 11.1%
In
2.00 · 11.1%
Hg
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1503
eV/atom
Formation energy
0.0011
eV/atom
Corrected total energy
-24.7560
eV
Raw total energy
-24.7560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3697
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Mg2Hg Mg3CdHg2 Mg4In3 MgCd

Computed at

2023-01-16 04:34:47.329158

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: agm005176345).

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 agm005176345
data_agm005176345
_cell_length_a     7.76842
_cell_length_b     7.76842
_cell_length_c     9.07518
_cell_angle_alpha  115.34092
_cell_angle_beta   115.34092
_cell_angle_gamma  90.00000
_cell_volume       435.94975
_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 0.92588 0.42588 0.27912 1.00000
  Mg2 Mg 0.64676 0.14676 0.72088 1.00000
  Mg3 Mg 0.07412 0.57412 0.72088 1.00000
  Mg4 Mg 0.14676 0.07412 0.72088 1.00000
  Mg5 Mg 0.57412 0.64676 0.72088 1.00000
  Mg6 Mg 0.85324 0.92588 0.27912 1.00000
  Mg7 Mg 0.42588 0.35324 0.27912 1.00000
  Mg8 Mg 0.35324 0.85324 0.27912 1.00000
  Mg9 Mg 0.50000 0.50000 0.00000 1.00000
  Mg10 Mg 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.25000 0.25000 0.50000 1.00000
  Cd2 Cd 0.75000 0.75000 0.50000 1.00000
  In1 In 0.25000 0.75000 0.50000 1.00000
  In2 In 0.75000 0.25000 0.50000 1.00000
  Hg1 Hg 0.12601 0.37399 0.00000 1.00000
  Hg2 Hg 0.62601 0.12601 0.00000 1.00000
  Hg3 Hg 0.37399 0.87399 1.00000 1.00000
  Hg4 Hg 0.87399 0.62601 0.00000 1.00000
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