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MgCd3(InHg3)2

Alexandria ALEX

Alex-ID: agm004635015 · Space group: P4/mmm (#123)

Basic Information

Formula
MgCd3(InHg3)2
Alex-ID
agm004635015
Elements
4
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
359.31
ų
Cell a
4.2216
Å
Cell b
4.2216
Å
Cell c
20.1616
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCd3(InHg3)2
Mg
1.00 · 8.3%
Cd
3.00 · 25.0%
In
2.00 · 16.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1555
eV/atom
Formation energy
0.1225
eV/atom
Corrected total energy
-10.6001
eV
Raw total energy
-10.6001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3845
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_172_spg123

Decomposition

Cd4In3 Hg Cd MgHg

Computed at

2022-06-27 21:05:50.156132

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: agm004635015).

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 agm004635015
data_agm004635015
_cell_length_a     4.22158
_cell_length_b     4.22158
_cell_length_c     20.16162
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.31468
_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 0.50000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.28370 1.00000
  Cd2 Cd 0.00000 0.00000 0.71630 1.00000
  Cd3 Cd 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.21849 1.00000
  In2 In 0.50000 0.50000 0.78151 1.00000
  Hg1 Hg 0.00000 0.50000 0.60288 1.00000
  Hg2 Hg 0.50000 0.00000 0.39712 1.00000
  Hg3 Hg 0.50000 0.00000 0.60288 1.00000
  Hg4 Hg 0.00000 0.00000 0.13905 1.00000
  Hg5 Hg 0.00000 0.50000 0.39712 1.00000
  Hg6 Hg 0.00000 0.00000 0.86095 1.00000
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