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SrDyMn4O12

Alexandria ALEX

Alex-ID: agm005242483 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
SrDyMn4O12
Alex-ID
agm005242483
Elements
4
Sites
18
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
215.84
ų
Cell a
5.3436
Å
Cell b
5.3436
Å
Cell c
7.5591
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrDyMn4O12
Sr
1.00 · 5.6%
Dy
1.00 · 5.6%
Mn
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3240
eV/atom
Formation energy
-1.9132
eV/atom
Corrected total energy
-136.9082
eV
Raw total energy
-121.7573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
4.6629
Total magnetisation
15.3945
μB

Additional Information

Prototype ID

ABC4D12_91_spg123

Decomposition

DyMn2O5 Sr2Mn3O8 SrO10 SrMn8O16

Computed at

2023-05-07 16:27:01.414043

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: agm005242483).

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 agm005242483
data_agm005242483
_cell_length_a     5.34361
_cell_length_b     5.34361
_cell_length_c     7.55914
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.84481
_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 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.00000 0.50000 0.74879 1.00000
  Mn2 Mn 0.00000 0.50000 0.25121 1.00000
  Mn3 Mn 0.50000 0.00000 0.74879 1.00000
  Mn4 Mn 0.50000 0.00000 0.25121 1.00000
  O1 O 0.25958 0.25958 0.76727 1.00000
  O2 O 0.25958 0.25958 0.23273 1.00000
  O3 O 0.74042 0.74042 0.76727 1.00000
  O4 O 0.74042 0.74042 0.23273 1.00000
  O5 O 0.74042 0.25958 0.76727 1.00000
  O6 O 0.74042 0.25958 0.23273 1.00000
  O7 O 0.25958 0.74042 0.76727 1.00000
  O8 O 0.25958 0.74042 0.23273 1.00000
  O9 O 0.00000 0.50000 0.50000 1.00000
  O10 O 0.00000 0.50000 0.00000 1.00000
  O11 O 0.50000 0.00000 0.50000 1.00000
  O12 O 0.50000 0.00000 0.00000 1.00000
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