Navigation

HEAS Data Platform · Materials Science Database

Mg4Cd6In

Alexandria ALEX

Alex-ID: agm006100788 · Space group: I-42m (#121)

Basic Information

Formula
Mg4Cd6In
Alex-ID
agm006100788
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
266.17
ų
Cell a
8.8537
Å
Cell b
8.8537
Å
Cell c
8.8537
Å
α angle
55.48
°
β angle
141.57
°
γ angle
141.57
°

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
0.1097
eV/atom
Formation energy
0.0266
eV/atom
Corrected total energy
-14.3973
eV
Raw total energy
-14.3973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_191_spg121

Decomposition

MgCd3 MgCd MgIn6

Computed at

2023-10-06 11:26:37

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: agm006100788).

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 agm006100788
data_agm006100788
_cell_length_a     8.85371
_cell_length_b     8.85371
_cell_length_c     8.85371
_cell_angle_alpha  55.48137
_cell_angle_beta   141.56714
_cell_angle_gamma  141.56714
_cell_volume       266.17363
_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 0.62284 0.01846 1.00000
  Mg2 Mg 0.39562 0.37716 0.37716 1.00000
  Mg3 Mg 1.00000 0.01846 0.62284 1.00000
  Mg4 Mg 0.60438 0.98154 0.98154 1.00000
  Cd1 Cd 0.00000 0.82319 0.44613 1.00000
  Cd2 Cd 1.00000 0.44613 0.82319 1.00000
  Cd3 Cd 0.37706 0.55387 0.55387 1.00000
  Cd4 Cd 0.50000 0.50000 0.00000 1.00000
  Cd5 Cd 0.62294 0.17681 0.17681 1.00000
  Cd6 Cd 0.50000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
Get direct link