Navigation

HEAS Data Platform · Materials Science Database

Sr2MgCd6

Alexandria ALEX

Alex-ID: agm005665132 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Sr2MgCd6
Alex-ID
agm005665132
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
254.04
ų
Cell a
7.1186
Å
Cell b
7.1186
Å
Cell c
7.1110
Å
α angle
59.86
°
β angle
59.86
°
γ angle
59.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2MgCd6
Sr
2.00 · 22.2%
Mg
1.00 · 11.1%
Cd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0809
eV/atom
Formation energy
-0.1970
eV/atom
Corrected total energy
-12.2882
eV
Raw total energy
-12.2882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
5.8197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2_spg225

Decomposition

SrCd2 Sr3Cd11 Sr3Mg2Cd9

Computed at

2023-07-08 16:58:48.437765

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: agm005665132).

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 agm005665132
data_agm005665132
_cell_length_a     7.11859
_cell_length_b     7.11859
_cell_length_c     7.11103
_cell_angle_alpha  59.85526
_cell_angle_beta   59.85525
_cell_angle_gamma  59.89331
_cell_volume       254.03993
_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 0.24989 0.24989 0.24876 1.00000
  Sr2 Sr 0.75011 0.75011 0.75124 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.21610 0.21610 0.78268 1.00000
  Cd2 Cd 0.21588 0.78345 0.21639 1.00000
  Cd3 Cd 0.78412 0.21655 0.78361 1.00000
  Cd4 Cd 0.78345 0.21588 0.21639 1.00000
  Cd5 Cd 0.21655 0.78412 0.78361 1.00000
  Cd6 Cd 0.78390 0.78390 0.21732 1.00000
Get direct link