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Sr3Mg9Cd2

Alexandria ALEX

Alex-ID: agm005602098 · Space group: Immm (#71)

Basic Information

Formula
Sr3Mg9Cd2
Alex-ID
agm005602098
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
401.25
ų
Cell a
5.0223
Å
Cell b
9.4978
Å
Cell c
9.4978
Å
α angle
69.27
°
β angle
74.67
°
γ angle
74.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Mg9Cd2
Sr
3.00 · 21.4%
Mg
9.00 · 64.3%
Cd
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
-0.0802
eV/atom
Corrected total energy
-22.3898
eV
Raw total energy
-22.3898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
7.9333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_126_spg71

Decomposition

Sr2Mg3Cd Sr2Mg17 SrMgCd

Computed at

2023-06-14 07:35:31.879757

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: agm005602098).

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 agm005602098
data_agm005602098
_cell_length_a     5.02232
_cell_length_b     9.49775
_cell_length_c     9.49775
_cell_angle_alpha  69.27043
_cell_angle_beta   74.66899
_cell_angle_gamma  74.66899
_cell_volume       401.24760
_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 0.00000 0.00000 1.00000
  Sr2 Sr 0.69250 0.30750 0.30750 1.00000
  Sr3 Sr 0.30750 0.69250 0.69250 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.67239 0.97281 0.68241 1.00000
  Mg3 Mg 0.32761 0.02719 0.31759 1.00000
  Mg4 Mg 0.67239 0.68241 0.97281 1.00000
  Mg5 Mg 0.32761 0.31759 0.02719 1.00000
  Mg6 Mg 0.87760 0.84007 0.40473 1.00000
  Mg7 Mg 0.12240 0.15993 0.59527 1.00000
  Mg8 Mg 0.87760 0.40473 0.84007 1.00000
  Mg9 Mg 0.12240 0.59527 0.15993 1.00000
  Cd1 Cd 0.50000 0.29353 0.70647 1.00000
  Cd2 Cd 0.50000 0.70647 0.29353 1.00000
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