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Dy(FeGe)6

Alexandria ALEX

Alex-ID: agm024478097 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Dy(FeGe)6
Alex-ID
agm024478097
Elements
3
Sites
52
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
739.54
ų
Cell a
18.1326
Å
Cell b
18.1326
Å
Cell c
5.1044
Å
α angle
90.00
°
β angle
90.00
°
γ angle
153.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(FeGe)6
Dy
4.00 · 7.7%
Fe
24.00 · 46.2%
Ge
24.00 · 46.2%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-0.2770
eV/atom
Corrected total energy
-346.7378
eV
Raw total energy
-346.7378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
30.8333
Total magnetisation
47.5075
μB

Additional Information

Prototype ID

AB6C6_18_spg63

Decomposition

Dy(FeGe)6

Computed at

2025-02-27 07:12:50

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: agm024478097).

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 agm024478097
data_agm024478097
_cell_length_a     18.13262
_cell_length_b     18.13262
_cell_length_c     5.10441
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.85450
_cell_volume       739.54213
_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 0.18917 0.81083 0.75000 1.00000
  Dy2 Dy 0.81083 0.18917 0.25000 1.00000
  Dy3 Dy 0.93718 0.06282 0.75000 1.00000
  Dy4 Dy 0.06282 0.93718 0.25000 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.50000 1.00000
  Fe4 Fe 0.00000 0.50000 0.50000 1.00000
  Fe5 Fe 0.75070 0.75070 0.00000 1.00000
  Fe6 Fe 0.75070 0.75070 0.50000 1.00000
  Fe7 Fe 0.24930 0.24930 0.00000 1.00000
  Fe8 Fe 0.24930 0.24930 0.50000 1.00000
  Fe9 Fe 0.56245 0.93747 0.75000 1.00000
  Fe10 Fe 0.93747 0.56245 0.25000 1.00000
  Fe11 Fe 0.43755 0.06253 0.25000 1.00000
  Fe12 Fe 0.06253 0.43755 0.75000 1.00000
  Fe13 Fe 0.31162 0.18656 0.75000 1.00000
  Fe14 Fe 0.18656 0.31162 0.25000 1.00000
  Fe15 Fe 0.68838 0.81344 0.25000 1.00000
  Fe16 Fe 0.81344 0.68838 0.75000 1.00000
  Fe17 Fe 0.62592 0.87587 0.00000 1.00000
  Fe18 Fe 0.87587 0.62592 1.00000 1.00000
  Fe19 Fe 0.62592 0.87587 0.50000 1.00000
  Fe20 Fe 0.87587 0.62592 0.50000 1.00000
  Fe21 Fe 0.37408 0.12413 1.00000 1.00000
  Fe22 Fe 0.12413 0.37408 0.00000 1.00000
  Fe23 Fe 0.37408 0.12413 0.50000 1.00000
  Fe24 Fe 0.12413 0.37408 0.50000 1.00000
  Ge1 Ge 0.76907 0.23093 0.75000 1.00000
  Ge2 Ge 0.23093 0.76907 0.25000 1.00000
  Ge3 Ge 0.27309 0.72691 0.75000 1.00000
  Ge4 Ge 0.72691 0.27309 0.25000 1.00000
  Ge5 Ge 0.85323 0.14677 0.75000 1.00000
  Ge6 Ge 0.14677 0.85323 0.25000 1.00000
  Ge7 Ge 0.35499 0.64501 0.75000 1.00000
  Ge8 Ge 0.64501 0.35499 0.25000 1.00000
  Ge9 Ge 0.10477 0.89523 0.75000 1.00000
  Ge10 Ge 0.89523 0.10477 0.25000 1.00000
  Ge11 Ge 0.60388 0.39612 0.75000 1.00000
  Ge12 Ge 0.39612 0.60388 0.25000 1.00000
  Ge13 Ge 0.52076 0.47924 0.75000 1.00000
  Ge14 Ge 0.47924 0.52076 0.25000 1.00000
  Ge15 Ge 0.02086 0.97914 0.75000 1.00000
  Ge16 Ge 0.97914 0.02086 0.25000 1.00000
  Ge17 Ge 0.83987 0.46602 0.75000 1.00000
  Ge18 Ge 0.46602 0.83987 0.25000 1.00000
  Ge19 Ge 0.16013 0.53398 0.25000 1.00000
  Ge20 Ge 0.53398 0.16013 0.75000 1.00000
  Ge21 Ge 0.59071 0.71543 0.75000 1.00000
  Ge22 Ge 0.71543 0.59071 0.25000 1.00000
  Ge23 Ge 0.40929 0.28457 0.25000 1.00000
  Ge24 Ge 0.28457 0.40929 0.75000 1.00000
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