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Mg2CdIn4

Alexandria ALEX

Alex-ID: agm023923183 · Space group: C2/m (#12)

Basic Information

Formula
Mg2CdIn4
Alex-ID
agm023923183
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.60
ų
Cell a
5.5400
Å
Cell b
5.5400
Å
Cell c
7.3760
Å
α angle
82.84
°
β angle
97.16
°
γ angle
130.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2CdIn4
Mg
2.00 · 28.6%
Cd
1.00 · 14.3%
In
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.0232
eV/atom
Corrected total energy
-15.3539
eV
Raw total energy
-15.3539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
2.5423
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_176_spg12

Decomposition

Mg4In3 MgCd MgIn6

Computed at

2025-06-24 17:43:23

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: agm023923183).

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 agm023923183
data_agm023923183
_cell_length_a     5.53999
_cell_length_b     5.53999
_cell_length_c     7.37604
_cell_angle_alpha  82.84085
_cell_angle_beta   97.15915
_cell_angle_gamma  130.06759
_cell_volume       171.60168
_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 0.71881 0.28119 0.14436 1.00000
  Mg2 Mg 0.28119 0.71881 0.85564 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  In1 In 0.43094 0.56906 0.26978 1.00000
  In2 In 0.56906 0.43094 0.73022 1.00000
  In3 In 0.85587 0.14413 0.57543 1.00000
  In4 In 0.14413 0.85587 0.42457 1.00000
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