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Sr8Cd4Ni

Alexandria ALEX

Alex-ID: agm097526103 · Space group: Pm (#6)

Basic Information

Formula
Sr8Cd4Ni
Alex-ID
agm097526103
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
505.50
ų
Cell a
11.8805
Å
Cell b
4.5539
Å
Cell c
11.8790
Å
α angle
90.00
°
β angle
128.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8Cd4Ni
Sr
8.00 · 61.5%
Cd
4.00 · 30.8%
Ni
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0841
eV/atom
Formation energy
-0.1389
eV/atom
Corrected total energy
-24.7994
eV
Raw total energy
-24.7994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0421
eV
DOS at Fermi level
11.3338
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_785_spg1

Decomposition

Sr3Cd2 Sr2Cd SrNi

Computed at

2025-06-17 14:05:48

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: agm097526103).

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 agm097526103
data_agm097526103
_cell_length_a     11.88046
_cell_length_b     4.55391
_cell_length_c     11.87899
_cell_angle_alpha  90.00000
_cell_angle_beta   128.13564
_cell_angle_gamma  90.00000
_cell_volume       505.50379
_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 0.69497 0.50000 0.99869 1.00000
  Sr2 Sr 0.37007 0.50000 0.37185 1.00000
  Sr3 Sr 0.29392 0.50000 0.64693 1.00000
  Sr4 Sr 0.01666 0.00000 0.64866 1.00000
  Sr5 Sr 0.04018 0.00000 0.27581 1.00000
  Sr6 Sr 0.62727 0.00000 0.27998 1.00000
  Sr7 Sr 0.79251 0.50000 0.74178 1.00000
  Sr8 Sr 0.25271 0.50000 0.99249 1.00000
  Cd1 Cd 0.03890 0.00000 0.98890 1.00000
  Cd2 Cd 0.41657 0.00000 0.90994 1.00000
  Cd3 Cd 0.52430 0.00000 0.67050 1.00000
  Cd4 Cd 0.89739 0.50000 0.38336 1.00000
  Ni1 Ni 0.03455 0.50000 0.09110 1.00000
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