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Sr3Dy3Ni4O13

Alexandria ALEX

Alex-ID: agm010142296 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Sr3Dy3Ni4O13
Alex-ID
agm010142296
Elements
4
Sites
23
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
288.40
ų
Cell a
10.1772
Å
Cell b
10.1772
Å
Cell c
5.4159
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Dy3Ni4O13
Sr
3.00 · 13.0%
Dy
3.00 · 13.0%
Ni
4.00 · 17.4%
O
13.00 · 56.5%

Energy & Stability

Energy above hull
0.1101
eV/atom
Formation energy
-2.3694
eV/atom
Corrected total energy
-160.9681
eV
Raw total energy
-143.1823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0786
eV
DOS at Fermi level
4.9918
Total magnetisation
4.9070
μB

Additional Information

Prototype ID

A3B3C4D13_1_spg38

Decomposition

Sr4(NiO3)3 Dy2O3 NiO

Computed at

2024-05-31 02:26:50.151388

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: agm010142296).

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 agm010142296
data_agm010142296
_cell_length_a     10.17719
_cell_length_b     10.17719
_cell_length_c     5.41585
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.06093
_cell_volume       288.39806
_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 0.68460 0.31540 0.00000 1.00000
  Sr2 Sr 0.00160 0.99840 0.50000 1.00000
  Sr3 Sr 0.50482 0.49518 0.00000 1.00000
  Dy1 Dy 0.17567 0.82433 0.50000 1.00000
  Dy2 Dy 0.31907 0.68093 0.00000 1.00000
  Dy3 Dy 0.82086 0.17914 0.50000 1.00000
  Ni1 Ni 0.90341 0.09659 0.00000 1.00000
  Ni2 Ni 0.10006 0.89994 0.00000 1.00000
  Ni3 Ni 0.39768 0.60232 0.50000 1.00000
  Ni4 Ni 0.60954 0.39046 0.50000 1.00000
  O1 O 0.80510 0.19490 0.00000 1.00000
  O2 O 0.28599 0.71401 0.50000 1.00000
  O3 O 0.71055 0.28945 0.50000 1.00000
  O4 O 0.20597 0.79403 0.00000 1.00000
  O5 O 0.64038 0.84541 0.74218 1.00000
  O6 O 0.15459 0.35962 0.25782 1.00000
  O7 O 0.15459 0.35962 0.74218 1.00000
  O8 O 0.64038 0.84541 0.25782 1.00000
  O9 O 0.84714 0.65429 0.73517 1.00000
  O10 O 0.34571 0.15286 0.26483 1.00000
  O11 O 0.34571 0.15286 0.73517 1.00000
  O12 O 0.84714 0.65429 0.26483 1.00000
  O13 O 0.99941 0.00059 0.00000 1.00000
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