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Mg3Cd2Hg5

Alexandria ALEX

Alex-ID: agm003345995 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Mg3Cd2Hg5
Alex-ID
agm003345995
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
507.01
ų
Cell a
6.2086
Å
Cell b
9.6245
Å
Cell c
9.6245
Å
α angle
93.20
°
β angle
71.18
°
γ angle
71.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Cd2Hg5
Mg
6.00 · 30.0%
Cd
4.00 · 20.0%
Hg
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1378
eV/atom
Formation energy
0.0240
eV/atom
Corrected total energy
-16.3909
eV
Raw total energy
-16.3909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0583
eV
DOS at Fermi level
6.1497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_101_spg72

Decomposition

Hg Cd MgHg

Computed at

2022-02-02 10:02:38.957378

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: agm003345995).

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 agm003345995
data_agm003345995
_cell_length_a     6.20857
_cell_length_b     9.62451
_cell_length_c     9.62451
_cell_angle_alpha  93.20035
_cell_angle_beta   71.18340
_cell_angle_gamma  71.18340
_cell_volume       507.00958
_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 0.38097 0.47271 0.76535 1.00000
  Mg2 Mg 0.88097 0.76535 0.47271 1.00000
  Mg3 Mg 0.61903 0.52729 0.23465 1.00000
  Mg4 Mg 0.11903 0.23465 0.52729 1.00000
  Mg5 Mg 0.25000 0.00000 0.00000 1.00000
  Mg6 Mg 0.75000 0.00000 0.00000 1.00000
  Cd1 Cd 0.14165 0.60146 0.11525 1.00000
  Cd2 Cd 0.64165 0.11525 0.60146 1.00000
  Cd3 Cd 0.85835 0.39854 0.88475 1.00000
  Cd4 Cd 0.35835 0.88475 0.39854 1.00000
  Hg1 Hg 0.39983 0.25815 0.94218 1.00000
  Hg2 Hg 0.89983 0.94218 0.25815 1.00000
  Hg3 Hg 0.60017 0.74185 0.05782 1.00000
  Hg4 Hg 0.10017 0.05782 0.74185 1.00000
  Hg5 Hg 0.49598 0.75402 0.75402 1.00000
  Hg6 Hg 0.50402 0.24598 0.24598 1.00000
  Hg7 Hg 0.75000 0.50000 0.50000 1.00000
  Hg8 Hg 0.25000 0.50000 0.50000 1.00000
  Hg9 Hg 0.00402 0.24598 0.24598 1.00000
  Hg10 Hg 0.99598 0.75402 0.75402 1.00000
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