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Mg4Cd6In

Alexandria ALEX

Alex-ID: agm003661612 · Space group: I-42m (#121)

Basic Information

Formula
Mg4Cd6In
Alex-ID
agm003661612
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
281.41
ų
Cell a
7.5183
Å
Cell b
7.5183
Å
Cell c
7.5183
Å
α angle
83.57
°
β angle
123.78
°
γ angle
123.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4Cd6In
Mg
4.00 · 36.4%
Cd
6.00 · 54.5%
In
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1667
eV/atom
Formation energy
0.0835
eV/atom
Corrected total energy
-13.7706
eV
Raw total energy
-13.7706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8076
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

MgCd3 MgCd MgIn6

Computed at

2022-04-08 11:53:38.661940

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: agm003661612).

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 agm003661612
data_agm003661612
_cell_length_a     7.51832
_cell_length_b     7.51832
_cell_length_c     7.51832
_cell_angle_alpha  83.57341
_cell_angle_beta   123.77721
_cell_angle_gamma  123.77721
_cell_volume       281.40570
_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 0.08464 0.56287 1.00000
  Mg2 Mg 0.52178 0.43713 0.43713 1.00000
  Mg3 Mg 0.00000 0.56287 0.08464 1.00000
  Mg4 Mg 0.47822 0.91536 0.91536 1.00000
  Cd1 Cd 0.00000 0.75296 0.43675 1.00000
  Cd2 Cd 0.00000 0.43675 0.75296 1.00000
  Cd3 Cd 0.68379 0.24704 0.24704 1.00000
  Cd4 Cd 0.50000 0.00000 0.50000 1.00000
  Cd5 Cd 0.31621 0.56325 0.56325 1.00000
  Cd6 Cd 0.50000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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