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Mg5Cd2In5

Alexandria ALEX

Alex-ID: agm005651282 · Space group: C2/m (#12)

Basic Information

Formula
Mg5Cd2In5
Alex-ID
agm005651282
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.67
ų
Cell a
4.4660
Å
Cell b
7.2355
Å
Cell c
9.7450
Å
α angle
72.69
°
β angle
76.75
°
γ angle
72.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Cd2In5
Mg
5.00 · 41.7%
Cd
2.00 · 16.7%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-0.0412
eV/atom
Corrected total energy
-24.1622
eV
Raw total energy
-24.1622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Mg4In3 MgCd MgIn6

Computed at

2023-06-19 03:10:14.977788

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: agm005651282).

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 agm005651282
data_agm005651282
_cell_length_a     4.46602
_cell_length_b     7.23547
_cell_length_c     9.74501
_cell_angle_alpha  72.68686
_cell_angle_beta   76.75332
_cell_angle_gamma  72.02391
_cell_volume       282.66790
_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 0.83780 0.82739 0.49700 1.00000
  Mg2 Mg 0.25605 0.73586 0.75203 1.00000
  Mg3 Mg 0.74395 0.26414 0.24797 1.00000
  Mg4 Mg 0.16220 0.17261 0.50300 1.00000
  Mg5 Mg 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.91777 0.41630 0.74815 1.00000
  Cd2 Cd 0.08223 0.58370 0.25185 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.33902 0.32735 0.99460 1.00000
  In3 In 0.40176 0.93773 0.25875 1.00000
  In4 In 0.59824 0.06227 0.74125 1.00000
  In5 In 0.66098 0.67265 0.00540 1.00000
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