Navigation

HEAS Data Platform · Materials Science Database

Sr2CdNiO6

Alexandria ALEX

Alex-ID: agm005507010 · Space group: I4/m (#87)

Basic Information

Formula
Sr2CdNiO6
Alex-ID
agm005507010
Elements
4
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
132.38
ų
Cell a
5.7802
Å
Cell b
5.7802
Å
Cell c
5.7802
Å
α angle
121.91
°
β angle
121.91
°
γ angle
86.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2CdNiO6
Sr
2.00 · 20.0%
Cd
1.00 · 10.0%
Ni
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1751
eV/atom
Formation energy
-1.6683
eV/atom
Corrected total energy
-56.5187
eV
Raw total energy
-50.1410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
6.8272
Total magnetisation
2.0118
μB

Additional Information

Prototype ID

ABC2D6_241_spg139

Decomposition

Sr4(NiO3)3 SrO3 CdO

Computed at

2023-03-20 12:06:22.212490

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: agm005507010).

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 agm005507010
data_agm005507010
_cell_length_a     5.78015
_cell_length_b     5.78015
_cell_length_c     5.78015
_cell_angle_alpha  121.90894
_cell_angle_beta   121.90894
_cell_angle_gamma  86.72425
_cell_volume       132.37812
_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 0.75000 0.25000 0.50000 1.00000
  Sr2 Sr 0.25000 0.75000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  O1 O 0.26920 0.26920 0.00000 1.00000
  O2 O 0.20744 0.33921 0.54665 1.00000
  O3 O 0.79256 0.66079 0.45335 1.00000
  O4 O 0.73080 0.73080 0.00000 1.00000
  O5 O 0.33921 0.79256 0.13176 1.00000
  O6 O 0.66079 0.20744 0.86824 1.00000
Get direct link