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Dy(FeGe)3

Alexandria ALEX

Alex-ID: agm005961935 · Space group: Fm-3m (#225)

Basic Information

Formula
Dy(FeGe)3
Alex-ID
agm005961935
Elements
3
Sites
14
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
358.85
ų
Cell a
7.9769
Å
Cell b
7.9814
Å
Cell c
7.9741
Å
α angle
59.98
°
β angle
59.97
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(FeGe)3
Dy
2.00 · 14.3%
Fe
6.00 · 42.9%
Ge
6.00 · 42.9%

Energy & Stability

Energy above hull
1.2237
eV/atom
Formation energy
0.8406
eV/atom
Corrected total energy
-75.9191
eV
Raw total energy
-75.9191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
10.5118
Total magnetisation
9.4213
μB

Additional Information

Prototype ID

AB3C3_43_spg225

Decomposition

Dy2Fe3Ge5 Dy(Fe2Ge)2 Dy(Fe2Ge3)2

Computed at

2023-08-07 19:08:53.824272

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: agm005961935).

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 agm005961935
data_agm005961935
_cell_length_a     7.97694
_cell_length_b     7.98139
_cell_length_c     7.97407
_cell_angle_alpha  59.98478
_cell_angle_beta   59.96632
_cell_angle_gamma  59.99670
_cell_volume       358.84687
_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 0.25000 0.24999 0.25001 1.00000
  Dy2 Dy 0.75000 0.75001 0.74999 1.00000
  Fe1 Fe 0.14200 0.85808 0.85797 1.00000
  Fe2 Fe 0.14195 0.85804 0.14200 1.00000
  Fe3 Fe 0.14201 0.14194 0.85798 1.00000
  Fe4 Fe 0.85805 0.14196 0.85800 1.00000
  Fe5 Fe 0.85800 0.14192 0.14203 1.00000
  Fe6 Fe 0.85799 0.85806 0.14202 1.00000
  Ge1 Ge 0.33798 0.66202 0.33796 1.00000
  Ge2 Ge 0.33796 0.66201 0.66205 1.00000
  Ge3 Ge 0.33795 0.33798 0.66205 1.00000
  Ge4 Ge 0.66202 0.33798 0.66204 1.00000
  Ge5 Ge 0.66204 0.33799 0.33795 1.00000
  Ge6 Ge 0.66205 0.66202 0.33795 1.00000
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