Navigation

HEAS Data Platform · Materials Science Database

Sr2Mg6Cd

Alexandria ALEX

Alex-ID: agm005752487 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Mg6Cd
Alex-ID
agm005752487
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
257.97
ų
Cell a
6.7575
Å
Cell b
6.3785
Å
Cell c
7.1107
Å
α angle
83.99
°
β angle
90.00
°
γ angle
121.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Mg6Cd
Sr
2.00 · 22.2%
Mg
6.00 · 66.7%
Cd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0399
eV/atom
Formation energy
-0.0860
eV/atom
Corrected total energy
-14.6442
eV
Raw total energy
-14.6442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
4.9165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_724_spg12

Decomposition

Sr2Mg3Cd Sr2Mg17 SrMgCd

Computed at

2023-07-08 16:11:06.516355

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: agm005752487).

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 agm005752487
data_agm005752487
_cell_length_a     6.75746
_cell_length_b     6.37849
_cell_length_c     7.11067
_cell_angle_alpha  83.99154
_cell_angle_beta   90.00000
_cell_angle_gamma  121.98562
_cell_volume       257.96908
_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
  Sr1 Sr 0.66156 0.32312 0.12501 1.00000
  Sr2 Sr 0.33844 0.67688 0.87499 1.00000
  Mg1 Mg 0.84116 0.21927 0.64498 1.00000
  Mg2 Mg 0.85958 0.71916 0.68454 1.00000
  Mg3 Mg 0.37812 0.21927 0.64498 1.00000
  Mg4 Mg 0.15884 0.78073 0.35502 1.00000
  Mg5 Mg 0.14042 0.28084 0.31546 1.00000
  Mg6 Mg 0.62188 0.78073 0.35502 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
Get direct link