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SrMg2ZnCd5

Alexandria ALEX

Alex-ID: agm005178188 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
SrMg2ZnCd5
Alex-ID
agm005178188
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
243.32
ų
Cell a
5.0530
Å
Cell b
6.5151
Å
Cell c
8.4630
Å
α angle
112.64
°
β angle
107.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMg2ZnCd5
Sr
1.00 · 11.1%
Mg
2.00 · 22.2%
Zn
1.00 · 11.1%
Cd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2239
eV/atom
Formation energy
0.0255
eV/atom
Corrected total energy
-10.5451
eV
Raw total energy
-10.5451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0602
eV
DOS at Fermi level
4.0956
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

Sr2Mg5Cd12 Mg4Zn7 Sr3Cd11

Computed at

2023-01-16 04:28:58.240682

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: agm005178188).

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 agm005178188
data_agm005178188
_cell_length_a     5.05297
_cell_length_b     6.51512
_cell_length_c     8.46301
_cell_angle_alpha  112.63860
_cell_angle_beta   107.36951
_cell_angle_gamma  90.00000
_cell_volume       243.31874
_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 0.00000 0.50000 0.00000 1.00000
  Mg1 Mg 0.19012 0.19012 0.38024 1.00000
  Mg2 Mg 0.80988 0.80988 0.61976 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Cd1 Cd 0.64907 0.88913 0.29815 1.00000
  Cd2 Cd 0.35093 0.11087 0.70185 1.00000
  Cd3 Cd 0.35093 0.59098 0.70185 1.00000
  Cd4 Cd 0.64907 0.40902 0.29815 1.00000
  Cd5 Cd 0.00000 0.00000 0.00000 1.00000
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