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Y2FeCo2Ge5

Alexandria ALEX

Alex-ID: agm044950193 · Space group: C2/c (#15)

Basic Information

Formula
Y2FeCo2Ge5
Alex-ID
agm044950193
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
326.84
ų
Cell a
8.0891
Å
Cell b
8.0891
Å
Cell c
5.7310
Å
α angle
70.70
°
β angle
70.70
°
γ angle
94.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2FeCo2Ge5
Y
4.00 · 20.0%
Fe
2.00 · 10.0%
Co
4.00 · 20.0%
Ge
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.5542
eV/atom
Corrected total energy
-128.5304
eV
Raw total energy
-128.5304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0472
eV
DOS at Fermi level
11.1873
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

Y(CoGe)2 Y5(Co2Ge5)2 Y(Fe2Ge3)2

Computed at

2024-09-13 14:15:12.155843

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: agm044950193).

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 agm044950193
data_agm044950193
_cell_length_a     8.08909
_cell_length_b     8.08909
_cell_length_c     5.73105
_cell_angle_alpha  70.70406
_cell_angle_beta   70.70406
_cell_angle_gamma  94.29960
_cell_volume       326.83599
_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 0.59409 0.87313 0.26328 1.00000
  Y2 Y 0.12687 0.40591 0.23672 1.00000
  Y3 Y 0.40591 0.12687 0.73672 1.00000
  Y4 Y 0.87313 0.59409 0.76328 1.00000
  Fe1 Fe 0.99479 0.00521 0.25000 1.00000
  Fe2 Fe 0.00521 0.99479 0.75000 1.00000
  Co1 Co 0.54450 0.26312 0.12191 1.00000
  Co2 Co 0.73688 0.45550 0.37809 1.00000
  Co3 Co 0.45550 0.73688 0.87809 1.00000
  Co4 Co 0.26312 0.54450 0.62191 1.00000
  Ge1 Ge 0.26009 0.07961 0.32717 1.00000
  Ge2 Ge 0.92039 0.73991 0.17283 1.00000
  Ge3 Ge 0.73991 0.92039 0.67283 1.00000
  Ge4 Ge 0.07961 0.26009 0.82717 1.00000
  Ge5 Ge 0.48994 0.51006 0.25000 1.00000
  Ge6 Ge 0.51006 0.48994 0.75000 1.00000
  Ge7 Ge 0.78743 0.21257 0.25000 1.00000
  Ge8 Ge 0.21257 0.78743 0.75000 1.00000
  Ge9 Ge 0.22719 0.77281 0.25000 1.00000
  Ge10 Ge 0.77281 0.22719 0.75000 1.00000
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