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Dy2Fe5Ge3

Alexandria ALEX

Alex-ID: agm011875412 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Dy2Fe5Ge3
Alex-ID
agm011875412
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
318.73
ų
Cell a
11.7134
Å
Cell b
11.7134
Å
Cell c
6.8865
Å
α angle
90.00
°
β angle
90.00
°
γ angle
160.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Fe5Ge3
Dy
4.00 · 20.0%
Fe
10.00 · 50.0%
Ge
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0921
eV/atom
Formation energy
-0.3414
eV/atom
Corrected total energy
-137.5750
eV
Raw total energy
-137.5750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
15.7420
Total magnetisation
17.4683
μB

Additional Information

Prototype ID

A2B3C5_582_spg36

Decomposition

Dy(Fe2Ge)2 Fe DyGe

Computed at

2024-07-09 12:24:18.168703

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: agm011875412).

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 agm011875412
data_agm011875412
_cell_length_a     11.71337
_cell_length_b     11.71337
_cell_length_c     6.88652
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  160.28539
_cell_volume       318.73175
_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 0.98075 0.01925 0.25649 1.00000
  Dy2 Dy 0.34527 0.65473 0.23262 1.00000
  Dy3 Dy 0.65473 0.34527 0.73262 1.00000
  Dy4 Dy 0.01925 0.98075 0.75649 1.00000
  Fe1 Fe 0.11182 0.88818 0.40081 1.00000
  Fe2 Fe 0.21635 0.78365 0.46847 1.00000
  Fe3 Fe 0.78365 0.21635 0.96847 1.00000
  Fe4 Fe 0.34973 0.65027 0.74935 1.00000
  Fe5 Fe 0.21302 0.78698 0.12606 1.00000
  Fe6 Fe 0.55585 0.44415 0.09781 1.00000
  Fe7 Fe 0.78698 0.21302 0.62606 1.00000
  Fe8 Fe 0.65027 0.34973 0.24935 1.00000
  Fe9 Fe 0.44415 0.55585 0.59781 1.00000
  Fe10 Fe 0.88818 0.11182 0.90081 1.00000
  Ge1 Ge 0.75344 0.24656 0.30022 1.00000
  Ge2 Ge 0.88898 0.11102 0.54148 1.00000
  Ge3 Ge 0.44900 0.55100 0.96126 1.00000
  Ge4 Ge 0.24656 0.75344 0.80022 1.00000
  Ge5 Ge 0.55100 0.44900 0.46126 1.00000
  Ge6 Ge 0.11102 0.88898 0.04148 1.00000
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