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Mg2Cd4In

Alexandria ALEX

Alex-ID: agm005832769 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Mg2Cd4In
Alex-ID
agm005832769
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
164.10
ų
Cell a
6.0248
Å
Cell b
6.0248
Å
Cell c
6.0248
Å
α angle
119.90
°
β angle
104.52
°
γ angle
104.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Cd4In
Mg
2.00 · 28.6%
Cd
4.00 · 57.1%
In
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-0.0343
eV/atom
Corrected total energy
-9.8930
eV
Raw total energy
-9.8930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4604
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_115_spg139

Decomposition

MgCd3 MgCd MgIn6

Computed at

2023-10-13 18:29:30

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: agm005832769).

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 agm005832769
data_agm005832769
_cell_length_a     6.02477
_cell_length_b     6.02477
_cell_length_c     6.02477
_cell_angle_alpha  119.89935
_cell_angle_beta   104.52236
_cell_angle_gamma  104.52274
_cell_volume       164.09721
_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 0.25000 0.75000 1.00000
  Mg2 Mg 0.50000 0.75000 0.25000 1.00000
  Cd1 Cd 0.00000 0.30103 0.69897 1.00000
  Cd2 Cd 1.00000 0.69897 0.30103 1.00000
  Cd3 Cd 0.60207 0.30103 0.30103 1.00000
  Cd4 Cd 0.39793 0.69897 0.69897 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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