Navigation

HEAS Data Platform · Materials Science Database

Dy(FeGe)6

Alexandria ALEX

Alex-ID: agm006090804 · Space group: Immm (#71)

Basic Information

Formula
Dy(FeGe)6
Alex-ID
agm006090804
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
184.40
ų
Cell a
5.1164
Å
Cell b
6.5348
Å
Cell c
6.5348
Å
α angle
77.18
°
β angle
66.95
°
γ angle
66.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(FeGe)6
Dy
1.00 · 7.7%
Fe
6.00 · 46.2%
Ge
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2809
eV/atom
Corrected total energy
-86.7352
eV
Raw total energy
-86.7352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.4501
Total magnetisation
11.5988
μB

Additional Information

Prototype ID

AB6C6_7_spg71

Decomposition

Dy(FeGe)6

Computed at

2023-08-07 14:56:03.554717

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: agm006090804).

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 agm006090804
data_agm006090804
_cell_length_a     5.11638
_cell_length_b     6.53481
_cell_length_c     6.53481
_cell_angle_alpha  77.18497
_cell_angle_beta   66.95395
_cell_angle_gamma  66.95395
_cell_volume       184.39811
_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 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  Fe4 Fe 0.50000 0.00000 0.50000 1.00000
  Fe5 Fe 0.50000 0.74859 0.25141 1.00000
  Fe6 Fe 0.50000 0.25141 0.74859 1.00000
  Ge1 Ge 0.33695 0.66305 0.66305 1.00000
  Ge2 Ge 0.66305 0.33695 0.33695 1.00000
  Ge3 Ge 0.00000 0.34697 0.65303 1.00000
  Ge4 Ge 1.00000 0.65303 0.34697 1.00000
  Ge5 Ge 0.33062 0.16938 0.16938 1.00000
  Ge6 Ge 0.66938 0.83062 0.83062 1.00000
Get direct link