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DyFe3Si7

Alexandria ALEX

Alex-ID: agm023112962 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
DyFe3Si7
Alex-ID
agm023112962
Elements
3
Sites
22
Space group
R-3c (#167)
Crystal system
trigonal
Volume
298.54
ų
Cell a
7.6638
Å
Cell b
7.6638
Å
Cell c
7.6638
Å
α angle
57.30
°
β angle
57.30
°
γ angle
57.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyFe3Si7
Dy
2.00 · 9.1%
Fe
6.00 · 27.3%
Si
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1025
eV/atom
Formation energy
-0.4183
eV/atom
Corrected total energy
-145.1090
eV
Raw total energy
-145.1089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.4714
Total magnetisation
-0.0093
μB

Additional Information

Prototype ID

AB3C7_46_spg167

Decomposition

Dy2Fe3Si5 Dy10Si17 FeSi2

Computed at

2025-01-01 07:17:42

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: agm023112962).

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 agm023112962
data_agm023112962
_cell_length_a     7.66382
_cell_length_b     7.66382
_cell_length_c     7.66382
_cell_angle_alpha  57.30484
_cell_angle_beta   57.30484
_cell_angle_gamma  57.30484
_cell_volume       298.53901
_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
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.57750 0.25000 0.92250 1.00000
  Fe2 Fe 0.92250 0.57750 0.25000 1.00000
  Fe3 Fe 0.25000 0.92250 0.57750 1.00000
  Fe4 Fe 0.42250 0.75000 0.07750 1.00000
  Fe5 Fe 0.07750 0.42250 0.75000 1.00000
  Fe6 Fe 0.75000 0.07750 0.42250 1.00000
  Si1 Si 0.33851 0.14656 0.92813 1.00000
  Si2 Si 0.92813 0.33851 0.14656 1.00000
  Si3 Si 0.14656 0.92813 0.33851 1.00000
  Si4 Si 0.16149 0.57187 0.35344 1.00000
  Si5 Si 0.57187 0.35344 0.16149 1.00000
  Si6 Si 0.35344 0.16149 0.57187 1.00000
  Si7 Si 0.66149 0.85344 0.07187 1.00000
  Si8 Si 0.07187 0.66149 0.85344 1.00000
  Si9 Si 0.85344 0.07187 0.66149 1.00000
  Si10 Si 0.83851 0.42813 0.64656 1.00000
  Si11 Si 0.42813 0.64656 0.83851 1.00000
  Si12 Si 0.64656 0.83851 0.42813 1.00000
  Si13 Si 0.25000 0.25000 0.25000 1.00000
  Si14 Si 0.75000 0.75000 0.75000 1.00000
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