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DyY2(FeGe)6

Alexandria ALEX

Alex-ID: agm020367296 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
DyY2(FeGe)6
Alex-ID
agm020367296
Elements
4
Sites
15
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
246.39
ų
Cell a
16.1103
Å
Cell b
16.1103
Å
Cell c
16.1103
Å
α angle
165.95
°
β angle
165.95
°
γ angle
19.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyY2(FeGe)6
Dy
1.00 · 6.7%
Y
2.00 · 13.3%
Fe
6.00 · 40.0%
Ge
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-0.4512
eV/atom
Corrected total energy
-102.7785
eV
Raw total energy
-102.7785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
14.8346
Total magnetisation
10.6797
μB

Additional Information

Prototype ID

AB2C6D6_22_spg139

Decomposition

Y3Ge4 Dy2Fe3Ge5 Y7Fe4Ge13 Y(Fe2Ge)2

Computed at

2025-01-08 05:37:51

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: agm020367296).

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 agm020367296
data_agm020367296
_cell_length_a     16.11031
_cell_length_b     16.11031
_cell_length_c     16.11031
_cell_angle_alpha  165.95024
_cell_angle_beta   165.95024
_cell_angle_gamma  19.91979
_cell_volume       246.39476
_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
  Y1 Y 0.33137 0.33137 0.00000 1.00000
  Y2 Y 0.66863 0.66863 0.00000 1.00000
  Fe1 Fe 0.91604 0.41604 0.50000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
  Fe3 Fe 0.58396 0.08396 0.50000 1.00000
  Fe4 Fe 0.41604 0.91604 0.50000 1.00000
  Fe5 Fe 0.75000 0.25000 0.50000 1.00000
  Fe6 Fe 0.08396 0.58396 0.50000 1.00000
  Ge1 Ge 0.46021 0.46021 0.00000 1.00000
  Ge2 Ge 0.79095 0.79095 0.00000 1.00000
  Ge3 Ge 0.12821 0.12821 0.00000 1.00000
  Ge4 Ge 0.87179 0.87179 0.00000 1.00000
  Ge5 Ge 0.20905 0.20905 0.00000 1.00000
  Ge6 Ge 0.53979 0.53979 0.00000 1.00000
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