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Sr6CdNi2

Alexandria ALEX

Alex-ID: agm005698284 · Space group: Immm (#71)

Basic Information

Formula
Sr6CdNi2
Alex-ID
agm005698284
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
643.93
ų
Cell a
9.4308
Å
Cell b
9.4308
Å
Cell c
9.4308
Å
α angle
106.36
°
β angle
109.77
°
γ angle
112.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6CdNi2
Sr
12.00 · 66.7%
Cd
2.00 · 11.1%
Ni
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-0.0684
eV/atom
Corrected total energy
-46.4873
eV
Raw total energy
-46.4873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
14.8157
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Sr6Ni Sr2Cd SrNi

Computed at

2023-07-08 23:02:24.445727

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: agm005698284).

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 agm005698284
data_agm005698284
_cell_length_a     9.43078
_cell_length_b     9.43078
_cell_length_c     9.43078
_cell_angle_alpha  106.36163
_cell_angle_beta   109.76891
_cell_angle_gamma  112.33824
_cell_volume       643.92585
_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 0.47777 0.29746 0.18031 1.00000
  Sr2 Sr 0.52223 0.70254 0.81969 1.00000
  Sr3 Sr 0.88285 0.70254 0.18031 1.00000
  Sr4 Sr 0.11715 0.29746 0.81969 1.00000
  Sr5 Sr 0.20555 0.77870 0.98426 1.00000
  Sr6 Sr 0.79445 0.22130 0.01574 1.00000
  Sr7 Sr 0.79445 0.77870 0.57315 1.00000
  Sr8 Sr 0.20555 0.22130 0.42685 1.00000
  Sr9 Sr 0.30821 0.98533 0.67712 1.00000
  Sr10 Sr 0.69179 0.01467 0.32288 1.00000
  Sr11 Sr 0.69179 0.36891 0.67712 1.00000
  Sr12 Sr 0.30821 0.63109 0.32288 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.39583 0.89583 1.00000
  Ni2 Ni 0.50000 0.60417 0.10417 1.00000
  Ni3 Ni 0.39064 0.00000 0.39064 1.00000
  Ni4 Ni 0.60936 1.00000 0.60936 1.00000
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