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Mg3Cd2In

Alexandria ALEX

Alex-ID: agm033983425 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Mg3Cd2In
Alex-ID
agm033983425
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
133.70
ų
Cell a
7.2943
Å
Cell b
7.2943
Å
Cell c
4.2076
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Cd2In
Mg
3.00 · 50.0%
Cd
2.00 · 33.3%
In
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-0.0869
eV/atom
Corrected total energy
-9.9220
eV
Raw total energy
-9.9220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_541_spg1

Decomposition

Mg4In3 MgCd MgIn6

Computed at

2025-04-15 06:44:13

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: agm033983425).

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 agm033983425
data_agm033983425
_cell_length_a     7.29429
_cell_length_b     7.29429
_cell_length_c     4.20765
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.32822
_cell_volume       133.70495
_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 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.16772 0.83228 0.50000 1.00000
  Mg3 Mg 0.83228 0.16772 0.50000 1.00000
  Cd1 Cd 0.66909 0.33091 0.00000 1.00000
  Cd2 Cd 0.33091 0.66909 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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