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DyFe2Os3

Alexandria ALEX

Alex-ID: agm033484583 · Space group: P6/mmm (#191)

Basic Information

Formula
DyFe2Os3
Alex-ID
agm033484583
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
97.57
ų
Cell a
5.2093
Å
Cell b
5.2093
Å
Cell c
4.1515
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyFe2Os3
Dy
1.00 · 16.7%
Fe
2.00 · 33.3%
Os
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1494
eV/atom
Formation energy
-0.0043
eV/atom
Corrected total energy
-55.2439
eV
Raw total energy
-55.2439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8604
Total magnetisation
4.8581
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Os Fe DyOs2

Computed at

2024-09-13 13:58:28.472037

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: agm033484583).

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 agm033484583
data_agm033484583
_cell_length_a     5.20934
_cell_length_b     5.20934
_cell_length_c     4.15146
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       97.56561
_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 0.00000 1.00000
  Fe1 Fe 0.66667 0.33333 0.00000 1.00000
  Fe2 Fe 0.33333 0.66667 0.00000 1.00000
  Os1 Os 0.50000 0.00000 0.50000 1.00000
  Os2 Os 0.00000 0.50000 0.50000 1.00000
  Os3 Os 0.50000 0.50000 0.50000 1.00000
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