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DyFeGe

Alexandria ALEX

Alex-ID: agm005688583 · Space group: I4/mmm (#139)

Basic Information

Formula
DyFeGe
Alex-ID
agm005688583
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
110.80
ų
Cell a
4.0649
Å
Cell b
4.0649
Å
Cell c
7.2960
Å
α angle
106.17
°
β angle
106.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyFeGe
Dy
2.00 · 33.3%
Fe
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0661
eV/atom
Formation energy
-0.5147
eV/atom
Corrected total energy
-38.4558
eV
Raw total energy
-38.4558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
3.3011
Total magnetisation
0.5257
μB

Additional Information

Prototype ID

ABC_7905_spg107

Decomposition

Fe DyGe

Computed at

2023-06-17 07:43:24.195068

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: agm005688583).

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 agm005688583
data_agm005688583
_cell_length_a     4.06489
_cell_length_b     4.06489
_cell_length_c     7.29596
_cell_angle_alpha  106.17497
_cell_angle_beta   106.17497
_cell_angle_gamma  89.99999
_cell_volume       110.80417
_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 0.64890 0.64890 0.29781 1.00000
  Dy2 Dy 0.35110 0.35110 0.70219 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Ge1 Ge 0.10677 0.10677 0.21354 1.00000
  Ge2 Ge 0.89323 0.89323 0.78646 1.00000
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