Navigation

HEAS Data Platform · Materials Science Database

Mg3(Cd2Sn)2

Alexandria ALEX

Alex-ID: agm005652330 · Space group: C2/m (#12)

Basic Information

Formula
Mg3(Cd2Sn)2
Alex-ID
agm005652330
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
216.90
ų
Cell a
4.4271
Å
Cell b
8.1190
Å
Cell c
6.4491
Å
α angle
102.94
°
β angle
90.00
°
γ angle
105.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3(Cd2Sn)2
Mg
3.00 · 33.3%
Cd
4.00 · 44.4%
Sn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
-0.0443
eV/atom
Corrected total energy
-16.8829
eV
Raw total energy
-16.8829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0514
eV
DOS at Fermi level
2.7328
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_693_spg12

Decomposition

Sn Cd Mg2Sn

Computed at

2023-06-27 10:15:15.223701

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: agm005652330).

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 agm005652330
data_agm005652330
_cell_length_a     4.42713
_cell_length_b     8.11900
_cell_length_c     6.44911
_cell_angle_alpha  102.93906
_cell_angle_beta   89.99997
_cell_angle_gamma  105.82167
_cell_volume       216.89969
_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 0.80649 0.61297 0.39581 1.00000
  Mg2 Mg 0.19351 0.38703 0.60419 1.00000
  Mg3 Mg 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.80272 0.60542 0.90730 1.00000
  Cd2 Cd 0.19728 0.39458 0.09270 1.00000
  Cd3 Cd 0.40284 0.80566 0.20986 1.00000
  Cd4 Cd 0.59716 0.19434 0.79014 1.00000
  Sn1 Sn 0.60190 0.20381 0.31132 1.00000
  Sn2 Sn 0.39810 0.79619 0.68868 1.00000
Get direct link