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Sr3(MgCd)4

Alexandria ALEX

Alex-ID: agm005695020 · Space group: Immm (#71)

Basic Information

Formula
Sr3(MgCd)4
Alex-ID
agm005695020
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
326.61
ų
Cell a
4.1883
Å
Cell b
4.9733
Å
Cell c
16.0295
Å
α angle
80.72
°
β angle
82.48
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(MgCd)4
Sr
3.00 · 27.3%
Mg
4.00 · 36.4%
Cd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
-0.2060
eV/atom
Corrected total energy
-17.4071
eV
Raw total energy
-17.4071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
7.8668
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_125_spg71

Decomposition

SrCd2 SrMg9Cd2 SrMgCd

Computed at

2023-07-02 01:01:53.358452

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: agm005695020).

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 agm005695020
data_agm005695020
_cell_length_a     4.18832
_cell_length_b     4.97332
_cell_length_c     16.02951
_cell_angle_alpha  80.71675
_cell_angle_beta   82.48387
_cell_angle_gamma  89.98849
_cell_volume       326.61413
_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 0.14623 0.64721 0.70743 1.00000
  Sr2 Sr 0.85380 0.35281 0.29257 1.00000
  Sr3 Sr 0.00001 0.00001 0.00000 1.00000
  Mg1 Mg 0.59516 0.09703 0.80903 1.00000
  Mg2 Mg 0.25521 0.25382 0.48969 1.00000
  Mg3 Mg 0.74481 0.74621 0.51032 1.00000
  Mg4 Mg 0.40487 0.90300 0.19097 1.00000
  Cd1 Cd 0.54845 0.54784 0.90372 1.00000
  Cd2 Cd 0.45158 0.45219 0.09628 1.00000
  Cd3 Cd 0.31089 0.81068 0.37723 1.00000
  Cd4 Cd 0.68913 0.18934 0.62277 1.00000
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