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SrDy(NiO3)4

Alexandria ALEX

Alex-ID: agm005233174 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
SrDy(NiO3)4
Alex-ID
agm005233174
Elements
4
Sites
18
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
218.50
ų
Cell a
5.3624
Å
Cell b
5.3624
Å
Cell c
7.5986
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrDy(NiO3)4
Sr
1.00 · 5.6%
Dy
1.00 · 5.6%
Ni
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.4992
eV/atom
Formation energy
-0.9916
eV/atom
Corrected total energy
-106.7753
eV
Raw total energy
-89.6919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
12.1969
Total magnetisation
10.6623
μB

Additional Information

Prototype ID

ABC4D12_91_spg123

Decomposition

DyO2 SrO4 SrO10 NiO

Computed at

2023-05-07 16:44:12.846489

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: agm005233174).

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 agm005233174
data_agm005233174
_cell_length_a     5.36244
_cell_length_b     5.36244
_cell_length_c     7.59857
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.08760
_cell_volume       218.50226
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.25000 1.00000
  Ni2 Ni 0.00000 0.50000 0.75000 1.00000
  Ni3 Ni 0.50000 0.00000 0.25000 1.00000
  Ni4 Ni 0.50000 0.00000 0.75000 1.00000
  O1 O 0.26269 0.26269 0.26986 1.00000
  O2 O 0.26269 0.26269 0.73014 1.00000
  O3 O 0.73731 0.73731 0.26986 1.00000
  O4 O 0.73731 0.73731 0.73014 1.00000
  O5 O 0.73553 0.26447 0.27007 1.00000
  O6 O 0.73553 0.26447 0.72993 1.00000
  O7 O 0.26447 0.73553 0.72993 1.00000
  O8 O 0.26447 0.73553 0.27007 1.00000
  O9 O 0.00000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.50000 0.50000 1.00000
  O11 O 0.50000 0.00000 0.00000 1.00000
  O12 O 0.50000 0.00000 0.50000 1.00000
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