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Yb(Fe2Ge)2

Alexandria ALEX

Alex-ID: agm005273133 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Yb(Fe2Ge)2
Alex-ID
agm005273133
Elements
3
Sites
14
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
202.39
ų
Cell a
7.2633
Å
Cell b
7.2633
Å
Cell c
3.8364
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb(Fe2Ge)2
Yb
2.00 · 14.3%
Fe
8.00 · 57.1%
Ge
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0568
eV/atom
Formation energy
-0.2197
eV/atom
Corrected total energy
-92.2989
eV
Raw total energy
-92.2989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.5919
Total magnetisation
13.7661
μB

Additional Information

Prototype ID

AB2C4_119_spg136

Decomposition

Fe5Ge Yb3(FeGe)4 YbFe3Ge2

Computed at

2023-05-06 15:10:23.476788

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: agm005273133).

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 agm005273133
data_agm005273133
_cell_length_a     7.26326
_cell_length_b     7.26326
_cell_length_c     3.83635
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.38659
_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
  Yb1 Yb 0.00000 0.00000 0.50000 1.00000
  Yb2 Yb 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.85704 0.41026 0.50000 1.00000
  Fe2 Fe 0.41026 0.85704 0.50000 1.00000
  Fe3 Fe 0.91026 0.64296 0.00000 1.00000
  Fe4 Fe 0.35704 0.08974 0.00000 1.00000
  Fe5 Fe 0.08974 0.35704 0.00000 1.00000
  Fe6 Fe 0.14296 0.58974 0.50000 1.00000
  Fe7 Fe 0.58974 0.14296 0.50000 1.00000
  Fe8 Fe 0.64296 0.91026 0.00000 1.00000
  Ge1 Ge 0.28339 0.28339 0.50000 1.00000
  Ge2 Ge 0.21661 0.78339 0.00000 1.00000
  Ge3 Ge 0.78339 0.21661 0.00000 1.00000
  Ge4 Ge 0.71661 0.71661 0.50000 1.00000
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