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Mg7CdSn4

Alexandria ALEX

Alex-ID: agm003665586 · Space group: C2/m (#12)

Basic Information

Formula
Mg7CdSn4
Alex-ID
agm003665586
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.61
ų
Cell a
5.5317
Å
Cell b
9.0589
Å
Cell c
7.1070
Å
α angle
86.76
°
β angle
67.10
°
γ angle
72.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg7CdSn4
Mg
7.00 · 58.3%
Cd
1.00 · 8.3%
Sn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1476
eV/atom
Formation energy
-0.0180
eV/atom
Corrected total energy
-28.3136
eV
Raw total energy
-28.3136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
3.7332
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_88_spg12

Decomposition

Sn Cd Mg2Sn

Computed at

2022-04-27 05:29:32.431945

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: agm003665586).

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 agm003665586
data_agm003665586
_cell_length_a     5.53173
_cell_length_b     9.05890
_cell_length_c     7.10702
_cell_angle_alpha  86.75768
_cell_angle_beta   67.09692
_cell_angle_gamma  72.22256
_cell_volume       311.61273
_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 0.78883 0.88568 0.53666 1.00000
  Mg2 Mg 0.21117 0.11432 0.46334 1.00000
  Mg3 Mg 0.08397 0.66831 0.16374 1.00000
  Mg4 Mg 0.91603 0.33169 0.83626 1.00000
  Mg5 Mg 0.34971 0.58218 0.71839 1.00000
  Mg6 Mg 0.50000 0.00000 0.00000 1.00000
  Mg7 Mg 0.65029 0.41782 0.28161 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.56261 0.22799 0.64679 1.00000
  Sn2 Sn 0.43739 0.77201 0.35321 1.00000
  Sn3 Sn 0.72114 0.67372 0.88400 1.00000
  Sn4 Sn 0.27886 0.32628 0.11600 1.00000
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