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Sr2Mg3Cd5

Alexandria ALEX

Alex-ID: agm005608700 · Space group: Ibam (#72)

Basic Information

Formula
Sr2Mg3Cd5
Alex-ID
agm005608700
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
557.80
ų
Cell a
6.6298
Å
Cell b
9.8520
Å
Cell c
9.8520
Å
α angle
72.52
°
β angle
70.34
°
γ angle
70.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Mg3Cd5
Sr
4.00 · 20.0%
Mg
6.00 · 30.0%
Cd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
-0.1919
eV/atom
Corrected total energy
-29.3986
eV
Raw total energy
-29.3986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0238
eV
DOS at Fermi level
10.7623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_62_spg72

Decomposition

Sr(MgCd2)2 SrCd2 SrMg9Cd2

Computed at

2023-06-24 20:54:28.525916

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: agm005608700).

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 agm005608700
data_agm005608700
_cell_length_a     6.62981
_cell_length_b     9.85199
_cell_length_c     9.85199
_cell_angle_alpha  72.52471
_cell_angle_beta   70.33803
_cell_angle_gamma  70.33803
_cell_volume       557.80463
_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 0.13237 0.59889 0.13637 1.00000
  Sr2 Sr 0.63237 0.13637 0.59889 1.00000
  Sr3 Sr 0.86763 0.40111 0.86363 1.00000
  Sr4 Sr 0.36763 0.86363 0.40111 1.00000
  Mg1 Mg 0.35409 0.55424 0.73758 1.00000
  Mg2 Mg 0.85409 0.73758 0.55424 1.00000
  Mg3 Mg 0.64591 0.44576 0.26242 1.00000
  Mg4 Mg 0.14591 0.26242 0.44576 1.00000
  Mg5 Mg 0.25000 0.00000 0.00000 1.00000
  Mg6 Mg 0.75000 0.00000 0.00000 1.00000
  Cd1 Cd 0.39591 0.27443 0.93376 1.00000
  Cd2 Cd 0.89591 0.93376 0.27443 1.00000
  Cd3 Cd 0.60409 0.72557 0.06624 1.00000
  Cd4 Cd 0.10409 0.06624 0.72557 1.00000
  Cd5 Cd 0.45736 0.79264 0.79264 1.00000
  Cd6 Cd 0.54264 0.20736 0.20736 1.00000
  Cd7 Cd 0.75000 0.50000 0.50000 1.00000
  Cd8 Cd 0.25000 0.50000 0.50000 1.00000
  Cd9 Cd 0.04264 0.20736 0.20736 1.00000
  Cd10 Cd 0.95736 0.79264 0.79264 1.00000
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