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MgCd2(InHg2)3

Alexandria ALEX

Alex-ID: agm004635016 · Space group: C2/m (#12)

Basic Information

Formula
MgCd2(InHg2)3
Alex-ID
agm004635016
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
296.88
ų
Cell a
6.0495
Å
Cell b
6.0495
Å
Cell c
9.6428
Å
α angle
97.01
°
β angle
97.01
°
γ angle
119.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCd2(InHg2)3
Mg
1.00 · 8.3%
Cd
2.00 · 16.7%
In
3.00 · 25.0%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
0.0142
eV/atom
Corrected total energy
-13.7455
eV
Raw total energy
-13.7455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5588
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Cd4In3 CdIn6 Hg MgHg

Computed at

2022-06-27 20:56:57.805636

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: agm004635016).

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 agm004635016
data_agm004635016
_cell_length_a     6.04951
_cell_length_b     6.04951
_cell_length_c     9.64283
_cell_angle_alpha  97.00850
_cell_angle_beta   97.00850
_cell_angle_gamma  119.84527
_cell_volume       296.88037
_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 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.33668 0.66332 0.00000 1.00000
  Cd2 Cd 0.66332 0.33668 0.00000 1.00000
  In1 In 0.17225 0.82775 0.50000 1.00000
  In2 In 0.82775 0.17225 0.50000 1.00000
  In3 In 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.91961 0.59448 0.76159 1.00000
  Hg2 Hg 0.76262 0.76262 0.24393 1.00000
  Hg3 Hg 0.08039 0.40552 0.23841 1.00000
  Hg4 Hg 0.59448 0.91961 0.76159 1.00000
  Hg5 Hg 0.23738 0.23738 0.75607 1.00000
  Hg6 Hg 0.40552 0.08039 0.23841 1.00000
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