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Mg3Cd5In2

Alexandria ALEX

Alex-ID: agm005605315 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Mg3Cd5In2
Alex-ID
agm005605315
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
469.72
ų
Cell a
6.5688
Å
Cell b
8.7229
Å
Cell c
8.7230
Å
α angle
108.33
°
β angle
94.74
°
γ angle
94.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Cd5In2
Mg
6.00 · 30.0%
Cd
10.00 · 50.0%
In
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
-0.0133
eV/atom
Corrected total energy
-30.1474
eV
Raw total energy
-30.1474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0650
eV
DOS at Fermi level
5.1520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_98_spg15

Decomposition

MgCd3 MgCd MgIn6

Computed at

2023-06-24 21:53:59.176636

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: agm005605315).

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 agm005605315
data_agm005605315
_cell_length_a     6.56880
_cell_length_b     8.72292
_cell_length_c     8.72297
_cell_angle_alpha  108.32924
_cell_angle_beta   94.73624
_cell_angle_gamma  94.73605
_cell_volume       469.71851
_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 0.61146 0.49549 0.79631 1.00000
  Mg2 Mg 0.11146 0.79632 0.49548 1.00000
  Mg3 Mg 0.38854 0.50451 0.20369 1.00000
  Mg4 Mg 0.88854 0.20368 0.50452 1.00000
  Mg5 Mg 0.25000 0.04987 0.95014 1.00000
  Mg6 Mg 0.75000 0.95013 0.04986 1.00000
  Cd1 Cd 0.63685 0.26308 0.97385 1.00000
  Cd2 Cd 0.13684 0.97385 0.26308 1.00000
  Cd3 Cd 0.36315 0.73692 0.02615 1.00000
  Cd4 Cd 0.86316 0.02615 0.73692 1.00000
  Cd5 Cd 0.98318 0.71542 0.79425 1.00000
  Cd6 Cd 0.01682 0.28458 0.20575 1.00000
  Cd7 Cd 0.75000 0.53287 0.46713 1.00000
  Cd8 Cd 0.25000 0.46713 0.53287 1.00000
  Cd9 Cd 0.51683 0.20574 0.28458 1.00000
  Cd10 Cd 0.48317 0.79426 0.71542 1.00000
  In1 In 0.88803 0.61777 0.14154 1.00000
  In2 In 0.38804 0.14155 0.61778 1.00000
  In3 In 0.11197 0.38223 0.85846 1.00000
  In4 In 0.61196 0.85845 0.38222 1.00000
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