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Dy3Mg2Fe7

Alexandria ALEX

Alex-ID: agm024667100 · Space group: R-3m (#166)

Basic Information

Formula
Dy3Mg2Fe7
Alex-ID
agm024667100
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
197.42
ų
Cell a
8.9193
Å
Cell b
8.9193
Å
Cell c
8.9193
Å
α angle
33.97
°
β angle
33.97
°
γ angle
33.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Mg2Fe7
Dy
3.00 · 25.0%
Mg
2.00 · 16.7%
Fe
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1160
eV/atom
Formation energy
0.0405
eV/atom
Corrected total energy
-75.7531
eV
Raw total energy
-75.7531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4811
Total magnetisation
12.1274
μB

Additional Information

Prototype ID

A2B3C7_153_spg166

Decomposition

DyMg3 Dy5Fe19 DyFe2

Computed at

2025-05-17 00:05:35

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: agm024667100).

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 agm024667100
data_agm024667100
_cell_length_a     8.91928
_cell_length_b     8.91928
_cell_length_c     8.91928
_cell_angle_alpha  33.96660
_cell_angle_beta   33.96660
_cell_angle_gamma  33.96660
_cell_volume       197.42311
_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
  Dy2 Dy 0.13989 0.13989 0.13989 1.00000
  Dy3 Dy 0.86011 0.86011 0.86011 1.00000
  Mg1 Mg 0.33378 0.33378 0.33378 1.00000
  Mg2 Mg 0.66622 0.66622 0.66622 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.08440 0.58908 0.58908 1.00000
  Fe3 Fe 0.58908 0.58908 0.08440 1.00000
  Fe4 Fe 0.58908 0.08440 0.58908 1.00000
  Fe5 Fe 0.91560 0.41092 0.41092 1.00000
  Fe6 Fe 0.41092 0.91560 0.41092 1.00000
  Fe7 Fe 0.41092 0.41092 0.91560 1.00000
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