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Y2Fe3Ge5

Alexandria ALEX

Alex-ID: agm003345593 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Y2Fe3Ge5
Alex-ID
agm003345593
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
325.73
ų
Cell a
5.6219
Å
Cell b
8.2110
Å
Cell c
8.2110
Å
α angle
71.39
°
β angle
69.98
°
γ angle
69.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Fe3Ge5
Y
4.00 · 20.0%
Fe
6.00 · 30.0%
Ge
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4777
eV/atom
Corrected total energy
-132.3555
eV
Raw total energy
-132.3555
eV

Electronic Structure

Indirect band gap
0.0065
eV
Direct band gap
0.0376
eV
DOS at Fermi level
10.6350
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C5_104_spg72

Decomposition

Y2Fe3Ge5

Computed at

2022-01-30 12:31:03.136988

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: agm003345593).

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 agm003345593
data_agm003345593
_cell_length_a     5.62186
_cell_length_b     8.21098
_cell_length_c     8.21098
_cell_angle_alpha  71.38682
_cell_angle_beta   69.98062
_cell_angle_gamma  69.98062
_cell_volume       325.73049
_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
  Y1 Y 0.14213 0.58839 0.12735 1.00000
  Y2 Y 0.64213 0.12735 0.58839 1.00000
  Y3 Y 0.85787 0.41161 0.87265 1.00000
  Y4 Y 0.35787 0.87265 0.41161 1.00000
  Fe1 Fe 0.35417 0.55559 0.73606 1.00000
  Fe2 Fe 0.85417 0.73606 0.55559 1.00000
  Fe3 Fe 0.64583 0.44441 0.26394 1.00000
  Fe4 Fe 0.14583 0.26394 0.44441 1.00000
  Fe5 Fe 0.25000 0.00000 0.00000 1.00000
  Fe6 Fe 0.75000 0.00000 0.00000 1.00000
  Ge1 Ge 0.41410 0.26260 0.90920 1.00000
  Ge2 Ge 0.91410 0.90920 0.26260 1.00000
  Ge3 Ge 0.58590 0.73740 0.09080 1.00000
  Ge4 Ge 0.08590 0.09080 0.73740 1.00000
  Ge5 Ge 0.46076 0.78924 0.78924 1.00000
  Ge6 Ge 0.53924 0.21076 0.21076 1.00000
  Ge7 Ge 0.75000 0.50000 0.50000 1.00000
  Ge8 Ge 0.25000 0.50000 0.50000 1.00000
  Ge9 Ge 0.03924 0.21076 0.21076 1.00000
  Ge10 Ge 0.96076 0.78924 0.78924 1.00000
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