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DyFe6

Alexandria ALEX

Alex-ID: agm005406512 · Space group: Im-3m (#229)

Basic Information

Formula
DyFe6
Alex-ID
agm005406512
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
108.20
ų
Cell a
5.1994
Å
Cell b
5.1994
Å
Cell c
5.1994
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyFe6
Dy
1.00 · 14.3%
Fe
6.00 · 85.7%

Energy & Stability

Energy above hull
0.6271
eV/atom
Formation energy
0.5772
eV/atom
Corrected total energy
-51.3395
eV
Raw total energy
-51.3395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

Dy5Fe19 Fe

Computed at

2022-12-15 16:16:15.228735

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: agm005406512).

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 agm005406512
data_agm005406512
_cell_length_a     5.19940
_cell_length_b     5.19940
_cell_length_c     5.19940
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       108.20245
_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 0.25000 0.75000 0.50000 1.00000
  Fe2 Fe 0.50000 0.75000 0.25000 1.00000
  Fe3 Fe 0.25000 0.50000 0.75000 1.00000
  Fe4 Fe 0.75000 0.25000 0.50000 1.00000
  Fe5 Fe 0.50000 0.25000 0.75000 1.00000
  Fe6 Fe 0.75000 0.50000 0.25000 1.00000
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