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YFe3Ge2

Alexandria ALEX

Alex-ID: agm005806335 · Space group: C2/m (#12)

Basic Information

Formula
YFe3Ge2
Alex-ID
agm005806335
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
189.98
ų
Cell a
4.0427
Å
Cell b
7.0595
Å
Cell c
7.6882
Å
α angle
114.23
°
β angle
90.00
°
γ angle
106.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YFe3Ge2
Y
2.00 · 16.7%
Fe
6.00 · 50.0%
Ge
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
-0.3632
eV/atom
Corrected total energy
-86.5295
eV
Raw total energy
-86.5295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
7.4718
Total magnetisation
13.1179
μB

Additional Information

Prototype ID

AB2C3_6_spg12

Decomposition

Y2Fe3Ge5 Y7Fe4Ge13 Y(Fe2Ge)2

Computed at

2023-08-17 18:55:52.596741

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: agm005806335).

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 agm005806335
data_agm005806335
_cell_length_a     4.04272
_cell_length_b     7.05951
_cell_length_c     7.68818
_cell_angle_alpha  114.22514
_cell_angle_beta   90.00000
_cell_angle_gamma  106.63847
_cell_volume       189.97710
_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 0.84706 0.69411 0.93481 1.00000
  Y2 Y 0.15294 0.30589 0.06519 1.00000
  Fe1 Fe 0.31034 0.62069 0.52644 1.00000
  Fe2 Fe 0.96182 0.92364 0.62749 1.00000
  Fe3 Fe 0.57878 0.15756 0.65128 1.00000
  Fe4 Fe 0.42122 0.84244 0.34872 1.00000
  Fe5 Fe 0.03818 0.07636 0.37251 1.00000
  Fe6 Fe 0.68966 0.37931 0.47356 1.00000
  Ge1 Ge 0.47404 0.94808 0.82624 1.00000
  Ge2 Ge 0.52596 0.05192 0.17376 1.00000
  Ge3 Ge 0.81312 0.62623 0.30133 1.00000
  Ge4 Ge 0.18688 0.37377 0.69867 1.00000
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