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Mg6CdIn2

Alexandria ALEX

Alex-ID: agm005604368 · Space group: C2/m (#12)

Basic Information

Formula
Mg6CdIn2
Alex-ID
agm005604368
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.70
ų
Cell a
5.2452
Å
Cell b
4.9713
Å
Cell c
9.3439
Å
α angle
95.43
°
β angle
90.00
°
γ angle
121.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6CdIn2
Mg
6.00 · 66.7%
Cd
1.00 · 11.1%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0444
eV/atom
Formation energy
-0.0438
eV/atom
Corrected total energy
-16.4247
eV
Raw total energy
-16.4247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0696
eV
DOS at Fermi level
2.3009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_655_spg12

Decomposition

Mg3In Mg4In3 MgCd

Computed at

2023-07-08 15:42:24.650264

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: agm005604368).

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 agm005604368
data_agm005604368
_cell_length_a     5.24518
_cell_length_b     4.97134
_cell_length_c     9.34395
_cell_angle_alpha  95.42644
_cell_angle_beta   89.99979
_cell_angle_gamma  121.83963
_cell_volume       205.70009
_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 0.66822 0.33644 0.94383 1.00000
  Mg2 Mg 0.33178 0.66356 0.05617 1.00000
  Mg3 Mg 0.00141 0.00282 0.16874 1.00000
  Mg4 Mg 0.33225 0.66449 0.39544 1.00000
  Mg5 Mg 0.99859 0.99718 0.83126 1.00000
  Mg6 Mg 0.66775 0.33551 0.60456 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  In1 In 0.33528 0.67056 0.73134 1.00000
  In2 In 0.66472 0.32944 0.26866 1.00000
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