Sr3(Mg2Cd)4

Alexandria ALEX

Alex-ID: agm008366757 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Sr3(Mg2Cd)4

Alex-ID

agm008366757

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

797.69

Å³

Cell a

10.4100

Cell b

10.4100

Cell c

10.4100

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr3(Mg2Cd)4

6.00 · 20.0%

16.00 · 53.3%

8.00 · 26.7%

Energy & Stability

Energy above hull

0.0066

eV/atom

Formation energy

-0.1700

eV/atom

Corrected total energy

-48.1379

Raw total energy

-48.1379

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

13.9470

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C8_23_spg225

Decomposition

SrCd2 SrMg9Cd2 SrMgCd

Computed at

2024-06-24 11:26:39.201842

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: agm008366757).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008366757
data_agm008366757
_cell_length_a     10.40999
_cell_length_b     10.40999
_cell_length_c     10.40999
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       797.69267
_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 0.21888 0.78112 0.21888 1.00000
  Sr2 Sr 0.78112 0.21888 0.78112 1.00000
  Sr3 Sr 0.78112 0.78112 0.21888 1.00000
  Sr4 Sr 0.21888 0.21888 0.78112 1.00000
  Sr5 Sr 0.78112 0.21888 0.21888 1.00000
  Sr6 Sr 0.21888 0.78112 0.78112 1.00000
  Mg1 Mg 0.62194 0.62194 0.13419 1.00000
  Mg2 Mg 0.37806 0.37806 0.86581 1.00000
  Mg3 Mg 0.62194 0.13419 0.62194 1.00000
  Mg4 Mg 0.62194 0.62194 0.62194 1.00000
  Mg5 Mg 0.37806 0.86581 0.37806 1.00000
  Mg6 Mg 0.37806 0.37806 0.37806 1.00000
  Mg7 Mg 0.13419 0.62194 0.62194 1.00000
  Mg8 Mg 0.86581 0.37806 0.37806 1.00000
  Mg9 Mg 0.82739 0.82739 0.51783 1.00000
  Mg10 Mg 0.17261 0.17261 0.48217 1.00000
  Mg11 Mg 0.82739 0.51783 0.82739 1.00000
  Mg12 Mg 0.82739 0.82739 0.82739 1.00000
  Mg13 Mg 0.17261 0.48217 0.17261 1.00000
  Mg14 Mg 0.17261 0.17261 0.17261 1.00000
  Mg15 Mg 0.51783 0.82739 0.82739 1.00000
  Mg16 Mg 0.48217 0.17261 0.17261 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Cd3 Cd 0.50000 0.00000 0.50000 1.00000
  Cd4 Cd 0.50000 0.50000 0.00000 1.00000
  Cd5 Cd 0.00000 0.00000 0.50000 1.00000
  Cd6 Cd 0.50000 0.00000 0.00000 1.00000
  Cd7 Cd 0.00000 0.50000 0.50000 1.00000
  Cd8 Cd 0.00000 0.00000 0.00000 1.00000

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