Navigation

HEAS Data Platform · Materials Science Database

DyMnO3

Alexandria ALEX

Alex-ID: agm005240099 · Space group: P6_3cm (#185)

Alexandria Database API

Basic Information

Formula
DyMnO3
Alex-ID
agm005240099
Elements
3
Sites
30
Space group
P6_3cm (#185)
Crystal system
hexagonal
Volume
387.82
ų
Cell a
6.2235
Å
Cell b
6.2235
Å
Cell c
11.5619
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyMnO3
Dy
6.00 · 20.0%
Mn
6.00 · 20.0%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.0584
eV/atom
Corrected total energy
-263.6382
eV
Raw total energy
-240.9119
eV

Electronic Structure

Indirect band gap
0.0001
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.0203
Total magnetisation
24.0000
μB

Additional Information

Prototype ID

ABC3_176_spg63

Decomposition

DyMnO3

Computed at

2022-12-13 02:34:03.651003

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: agm005240099).

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 agm005240099
data_agm005240099
_cell_length_a     6.22349
_cell_length_b     6.22349
_cell_length_c     11.56195
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       387.81993
_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
  Dy1 Dy 0.00000 0.00000 0.28261 1.00000
  Dy2 Dy 0.00000 0.00000 0.78261 1.00000
  Dy3 Dy 0.33333 0.66667 0.23908 1.00000
  Dy4 Dy 0.66667 0.33333 0.73908 1.00000
  Dy5 Dy 0.33333 0.66667 0.73908 1.00000
  Dy6 Dy 0.66667 0.33333 0.23908 1.00000
  Mn1 Mn 0.33342 0.00000 0.00782 1.00000
  Mn2 Mn 0.33342 0.33342 0.50782 1.00000
  Mn3 Mn 0.00000 0.66658 0.50782 1.00000
  Mn4 Mn 0.00000 0.33342 0.00782 1.00000
  Mn5 Mn 0.66658 0.66658 0.00782 1.00000
  Mn6 Mn 0.66658 0.00000 0.50782 1.00000
  O1 O 0.30737 0.00000 0.17242 1.00000
  O2 O 0.30737 0.30737 0.67242 1.00000
  O3 O 0.00000 0.69263 0.67242 1.00000
  O4 O 0.00000 0.30737 0.17242 1.00000
  O5 O 0.69263 0.69263 0.17242 1.00000
  O6 O 0.69263 0.00000 0.67242 1.00000
  O7 O 0.64124 0.00000 0.34343 1.00000
  O8 O 0.64124 0.64124 0.84343 1.00000
  O9 O 0.00000 0.35876 0.84343 1.00000
  O10 O 0.00000 0.64124 0.34343 1.00000
  O11 O 0.35876 0.35876 0.34343 1.00000
  O12 O 0.35876 0.00000 0.84343 1.00000
  O13 O 0.00000 0.00000 0.48374 1.00000
  O14 O 0.00000 0.00000 0.98374 1.00000
  O15 O 0.33333 0.66667 0.02825 1.00000
  O16 O 0.66667 0.33333 0.52825 1.00000
  O17 O 0.33333 0.66667 0.52825 1.00000
  O18 O 0.66667 0.33333 0.02825 1.00000
Get direct link