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SrDyMnNiO5

Alexandria ALEX

Alex-ID: agm011098962 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
SrDyMnNiO5
Alex-ID
agm011098962
Elements
5
Sites
18
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
229.23
ų
Cell a
5.4770
Å
Cell b
5.4770
Å
Cell c
7.6417
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrDyMnNiO5
Sr
2.00 · 11.1%
Dy
2.00 · 11.1%
Mn
2.00 · 11.1%
Ni
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0641
eV/atom
Formation energy
-2.5408
eV/atom
Corrected total energy
-137.8103
eV
Raw total energy
-123.0977
eV

Electronic Structure

Indirect band gap
0.7084
eV
Direct band gap
1.0088
eV
DOS at Fermi level
-0.0787
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

ABCDE5_69_spg129

Decomposition

DyMnO3 Sr7Mn4O15 Dy2O3 Ni NiO

Computed at

2024-04-09 20:11:57.513980

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: agm011098962).

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 agm011098962
data_agm011098962
_cell_length_a     5.47704
_cell_length_b     5.47704
_cell_length_c     7.64168
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.23468
_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
  Sr2 Sr 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.50000 0.73175 1.00000
  Mn2 Mn 0.50000 0.00000 0.26825 1.00000
  Ni1 Ni 0.00000 0.50000 0.25567 1.00000
  Ni2 Ni 0.50000 0.00000 0.74433 1.00000
  O1 O 0.00000 0.50000 0.99835 1.00000
  O2 O 0.25391 0.24609 0.31417 1.00000
  O3 O 0.24609 0.25391 0.68583 1.00000
  O4 O 0.25391 0.75391 0.31417 1.00000
  O5 O 0.24609 0.74609 0.68583 1.00000
  O6 O 0.50000 0.00000 0.00165 1.00000
  O7 O 0.74609 0.24609 0.31417 1.00000
  O8 O 0.75391 0.25391 0.68583 1.00000
  O9 O 0.74609 0.75391 0.31417 1.00000
  O10 O 0.75391 0.74609 0.68583 1.00000
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