Navigation

HEAS Data Platform · Materials Science Database

Mg2Cd6Sn

Alexandria ALEX

Alex-ID: agm005673165 · Space group: C2/c (#15)

Basic Information

Formula
Mg2Cd6Sn
Alex-ID
agm005673165
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
417.90
ų
Cell a
5.5174
Å
Cell b
9.0259
Å
Cell c
9.0259
Å
α angle
74.30
°
β angle
78.06
°
γ angle
78.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Cd6Sn
Mg
4.00 · 22.2%
Cd
12.00 · 66.7%
Sn
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
-0.0121
eV/atom
Corrected total energy
-25.6846
eV
Raw total energy
-25.6846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0482
eV
DOS at Fermi level
5.4762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1384_spg15

Decomposition

Cd Mg2Sn

Computed at

2023-07-08 15:09:16.899066

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: agm005673165).

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 agm005673165
data_agm005673165
_cell_length_a     5.51742
_cell_length_b     9.02586
_cell_length_c     9.02586
_cell_angle_alpha  74.30216
_cell_angle_beta   78.06360
_cell_angle_gamma  78.06359
_cell_volume       417.89629
_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 0.41143 0.54280 0.79030 1.00000
  Mg2 Mg 0.08857 0.20970 0.45720 1.00000
  Mg3 Mg 0.58857 0.45720 0.20970 1.00000
  Mg4 Mg 0.91143 0.79030 0.54280 1.00000
  Cd1 Cd 0.46497 0.67702 0.43324 1.00000
  Cd2 Cd 0.03503 0.56676 0.32298 1.00000
  Cd3 Cd 0.53503 0.32298 0.56676 1.00000
  Cd4 Cd 0.96497 0.43324 0.67702 1.00000
  Cd5 Cd 0.64314 0.10305 0.35246 1.00000
  Cd6 Cd 0.85686 0.64754 0.89695 1.00000
  Cd7 Cd 0.35686 0.89695 0.64754 1.00000
  Cd8 Cd 0.14314 0.35246 0.10305 1.00000
  Cd9 Cd 0.31084 0.75576 0.01163 1.00000
  Cd10 Cd 0.18916 0.98837 0.24424 1.00000
  Cd11 Cd 0.68916 0.24424 0.98837 1.00000
  Cd12 Cd 0.81084 0.01163 0.75576 1.00000
  Sn1 Sn 0.25000 0.12404 0.87596 1.00000
  Sn2 Sn 0.75000 0.87596 0.12404 1.00000
Get direct link