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DyMn3Os2

Alexandria ALEX

Alex-ID: agm034141851 · Space group: P6/mmm (#191)

Basic Information

Formula
DyMn3Os2
Alex-ID
agm034141851
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
94.32
ų
Cell a
5.0662
Å
Cell b
5.0662
Å
Cell c
4.2433
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyMn3Os2
Dy
1.00 · 16.7%
Mn
3.00 · 50.0%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2429
eV/atom
Formation energy
0.0892
eV/atom
Corrected total energy
-54.0368
eV
Raw total energy
-54.0368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
7.4464
Total magnetisation
6.1612
μB

Additional Information

Prototype ID

AB2C3_611_spg65

Decomposition

Mn DyOs2

Computed at

2025-04-13 19:25:41

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: agm034141851).

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 agm034141851
data_agm034141851
_cell_length_a     5.06615
_cell_length_b     5.06615
_cell_length_c     4.24329
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99435
_cell_volume       94.32249
_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 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Mn3 Mn 0.50000 0.00000 0.00000 1.00000
  Os1 Os 0.16663 0.83337 0.50000 1.00000
  Os2 Os 0.83337 0.16663 0.50000 1.00000
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