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Dy2MnOs3

Alexandria ALEX

Alex-ID: agm005686764 · Space group: R-3m (#166)

Basic Information

Formula
Dy2MnOs3
Alex-ID
agm005686764
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
107.13
ų
Cell a
5.3433
Å
Cell b
5.3433
Å
Cell c
5.3207
Å
α angle
89.94
°
β angle
120.15
°
γ angle
120.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2MnOs3
Dy
2.00 · 33.3%
Mn
1.00 · 16.7%
Os
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-0.2735
eV/atom
Corrected total energy
-53.7072
eV
Raw total energy
-53.7072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
6.0626
Total magnetisation
2.7196
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Dy2MnOs3

Computed at

2023-08-22 18:47:40.994990

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: agm005686764).

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 agm005686764
data_agm005686764
_cell_length_a     5.34327
_cell_length_b     5.34327
_cell_length_c     5.32069
_cell_angle_alpha  89.94024
_cell_angle_beta   120.14543
_cell_angle_gamma  120.06387
_cell_volume       107.13127
_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 0.75328 0.37650 0.12979 1.00000
  Dy2 Dy 0.24672 0.62350 0.87021 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.50000 1.00000
  Os3 Os 0.50000 0.00000 0.50000 1.00000
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