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Mg5CdIn3

Alexandria ALEX

Alex-ID: agm003563552 · Space group: C2/m (#12)

Basic Information

Formula
Mg5CdIn3
Alex-ID
agm003563552
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
511.41
ų
Cell a
7.5928
Å
Cell b
7.5928
Å
Cell c
11.8458
Å
α angle
60.79
°
β angle
60.79
°
γ angle
84.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5CdIn3
Mg
10.00 · 55.6%
Cd
2.00 · 11.1%
In
6.00 · 33.3%

Energy & Stability

Energy above hull
0.2444
eV/atom
Formation energy
0.1476
eV/atom
Corrected total energy
-31.7547
eV
Raw total energy
-31.7547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
4.2476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_213_spg12

Decomposition

Mg4In3 MgCd

Computed at

2022-03-25 02:09:04.110780

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: agm003563552).

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 agm003563552
data_agm003563552
_cell_length_a     7.59282
_cell_length_b     7.59282
_cell_length_c     11.84582
_cell_angle_alpha  60.78626
_cell_angle_beta   60.78626
_cell_angle_gamma  84.34885
_cell_volume       511.41489
_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 0.88523 0.36617 0.20712 1.00000
  Mg2 Mg 0.27817 0.72183 0.00000 1.00000
  Mg3 Mg 0.68572 0.68572 0.04987 1.00000
  Mg4 Mg 0.34808 0.34808 0.41267 1.00000
  Mg5 Mg 0.65192 0.65192 0.58733 1.00000
  Mg6 Mg 0.31428 0.31428 0.95013 1.00000
  Mg7 Mg 0.36617 0.88523 0.20712 1.00000
  Mg8 Mg 0.72183 0.27817 0.00000 1.00000
  Mg9 Mg 0.11477 0.63383 0.79288 1.00000
  Mg10 Mg 0.63383 0.11477 0.79288 1.00000
  Cd1 Cd 0.04979 0.04979 0.72360 1.00000
  Cd2 Cd 0.95021 0.95021 0.27640 1.00000
  In1 In 0.68971 0.68971 0.80128 1.00000
  In2 In 0.65655 0.65655 0.32791 1.00000
  In3 In 0.00000 0.00000 0.00000 1.00000
  In4 In 0.00000 0.00000 0.50000 1.00000
  In5 In 0.31029 0.31029 0.19872 1.00000
  In6 In 0.34345 0.34345 0.67209 1.00000
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