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Mg6Cd8In

Alexandria ALEX

Alex-ID: agm006060554 · Space group: R-3 (#148)

Basic Information

Formula
Mg6Cd8In
Alex-ID
agm006060554
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
346.45
ų
Cell a
7.7349
Å
Cell b
7.7349
Å
Cell c
7.7349
Å
α angle
62.64
°
β angle
62.64
°
γ angle
62.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6Cd8In
Mg
6.00 · 40.0%
Cd
8.00 · 53.3%
In
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0741
eV/atom
Formation energy
-0.0151
eV/atom
Corrected total energy
-19.9524
eV
Raw total energy
-19.9524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1252
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_70_spg148

Decomposition

MgCd3 MgCd MgIn6

Computed at

2023-08-31 07:23:20.663147

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: agm006060554).

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 agm006060554
data_agm006060554
_cell_length_a     7.73490
_cell_length_b     7.73490
_cell_length_c     7.73490
_cell_angle_alpha  62.63922
_cell_angle_beta   62.63920
_cell_angle_gamma  62.63921
_cell_volume       346.45234
_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 0.96056 0.45223 0.72154 1.00000
  Mg2 Mg 0.27846 0.03944 0.54777 1.00000
  Mg3 Mg 0.54777 0.27846 0.03944 1.00000
  Mg4 Mg 0.45223 0.72154 0.96056 1.00000
  Mg5 Mg 0.72154 0.96056 0.45223 1.00000
  Mg6 Mg 0.03944 0.54777 0.27846 1.00000
  Cd1 Cd 0.16159 0.61187 0.84420 1.00000
  Cd2 Cd 0.15580 0.83841 0.38813 1.00000
  Cd3 Cd 0.38813 0.15580 0.83841 1.00000
  Cd4 Cd 0.59314 0.59314 0.59314 1.00000
  Cd5 Cd 0.40686 0.40686 0.40686 1.00000
  Cd6 Cd 0.61187 0.84420 0.16159 1.00000
  Cd7 Cd 0.84420 0.16159 0.61187 1.00000
  Cd8 Cd 0.83841 0.38813 0.15580 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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