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Dy2(Fe2Ge)3

Alexandria ALEX

Alex-ID: agm002212759 · Space group: P-62m (#189)

Basic Information

Formula
Dy2(Fe2Ge)3
Alex-ID
agm002212759
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
171.78
ų
Cell a
4.0678
Å
Cell b
6.9830
Å
Cell c
6.9830
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2(Fe2Ge)3
Ge
3.00 · 27.3%
Fe
6.00 · 54.5%
Dy
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0852
eV/atom
Formation energy
-0.3090
eV/atom
Corrected total energy
-77.2342
eV
Raw total energy
-77.2342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9407
Total magnetisation
11.2211
μB

Additional Information

Prototype ID

A2B3C6_14_spg189

Decomposition

Dy(Fe2Ge)2 Fe DyGe

Computed at

2023-03-25 11:49:19.790087

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: agm002212759).

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 agm002212759
data_agm002212759
_cell_length_a     4.06778
_cell_length_b     6.98303
_cell_length_c     6.98303
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.78108
_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
  Ge1 Ge 0.50000 0.59562 0.59562 1.00000
  Ge2 Ge 0.50000 0.40438 1.00000 1.00000
  Ge3 Ge 0.50000 1.00000 0.40438 1.00000
  Fe1 Fe 0.50000 0.23033 0.23033 1.00000
  Fe2 Fe 0.50000 0.00000 0.76967 1.00000
  Fe3 Fe 0.00000 0.80677 0.80677 1.00000
  Fe4 Fe 0.00000 0.19323 1.00000 1.00000
  Fe5 Fe 0.50000 0.76967 0.00000 1.00000
  Fe6 Fe 0.00000 1.00000 0.19323 1.00000
  Dy1 Dy 0.00000 0.33333 0.66667 1.00000
  Dy2 Dy 0.00000 0.66667 0.33333 1.00000
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