Navigation

HEAS Data Platform · Materials Science Database

Mg2Cd2In3

Alexandria ALEX

Alex-ID: agm008945231 · Space group: C2/m (#12)

Basic Information

Formula
Mg2Cd2In3
Alex-ID
agm008945231
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.19
ų
Cell a
5.6104
Å
Cell b
5.6104
Å
Cell c
7.2753
Å
α angle
84.56
°
β angle
95.44
°
γ angle
133.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Cd2In3
Mg
2.00 · 28.6%
Cd
2.00 · 28.6%
In
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0339
eV/atom
Formation energy
-0.0299
eV/atom
Corrected total energy
-13.5543
eV
Raw total energy
-13.5543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3579
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

MgCd3 MgCd MgIn6

Computed at

2025-05-19 11:14:00

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: agm008945231).

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 agm008945231
data_agm008945231
_cell_length_a     5.61039
_cell_length_b     5.61039
_cell_length_c     7.27532
_cell_angle_alpha  84.55665
_cell_angle_beta   95.44335
_cell_angle_gamma  133.14401
_cell_volume       166.19269
_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 0.42289 0.57711 0.78812 1.00000
  Mg2 Mg 0.57711 0.42289 0.21188 1.00000
  Cd1 Cd 0.86283 0.13717 0.06604 1.00000
  Cd2 Cd 0.13717 0.86283 0.93396 1.00000
  In1 In 0.71106 0.28894 0.65594 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 0.28894 0.71106 0.34406 1.00000
Get direct link