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Sr8Cd3

Alexandria ALEX

Alex-ID: agm078577835 · Space group: C2/m (#12)

Basic Information

Formula
Sr8Cd3
Alex-ID
agm078577835
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
473.51
ų
Cell a
7.7265
Å
Cell b
7.7265
Å
Cell c
16.1790
Å
α angle
71.95
°
β angle
108.05
°
γ angle
148.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8Cd3
Sr
8.00 · 72.7%
Cd
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-0.1703
eV/atom
Corrected total energy
-18.1599
eV
Raw total energy
-18.1599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
13.4804
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8_7_spg12

Decomposition

Sr2Cd Sr

Computed at

2025-01-10 05:29:14

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: agm078577835).

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 agm078577835
data_agm078577835
_cell_length_a     7.72648
_cell_length_b     7.72648
_cell_length_c     16.17899
_cell_angle_alpha  71.95486
_cell_angle_beta   108.04514
_cell_angle_gamma  148.81846
_cell_volume       473.51033
_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 0.46849 0.53151 0.16356 1.00000
  Sr2 Sr 0.53151 0.46849 0.83644 1.00000
  Sr3 Sr 0.37336 0.62664 0.57994 1.00000
  Sr4 Sr 0.62664 0.37336 0.42006 1.00000
  Sr5 Sr 0.86448 0.13552 0.34926 1.00000
  Sr6 Sr 0.13552 0.86448 0.65074 1.00000
  Sr7 Sr 0.30207 0.69793 0.90600 1.00000
  Sr8 Sr 0.69793 0.30207 0.09400 1.00000
  Cd1 Cd 0.83285 0.16715 0.73958 1.00000
  Cd2 Cd 0.16715 0.83285 0.26042 1.00000
  Cd3 Cd 0.00000 0.00000 0.00000 1.00000
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