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YHo3(FeCo)4

Alexandria ALEX

Alex-ID: agm020802417 · Space group: Cm (#8)

Basic Information

Formula
YHo3(FeCo)4
Alex-ID
agm020802417
Elements
4
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
188.59
ų
Cell a
5.0822
Å
Cell b
5.0822
Å
Cell c
8.8195
Å
α angle
75.29
°
β angle
104.71
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo3(FeCo)4
Y
1.00 · 8.3%
Ho
3.00 · 25.0%
Fe
4.00 · 33.3%
Co
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-0.1714
eV/atom
Corrected total energy
-84.6009
eV
Raw total energy
-84.6009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
8.4091
Total magnetisation
11.5721
μB

Additional Information

Prototype ID

AB3C4D4_20_spg8

Decomposition

Y3FeCo3 HoFeCo Ho2FeCo3 Y3Fe8Co

Computed at

2025-03-03 02:55:20

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: agm020802417).

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 agm020802417
data_agm020802417
_cell_length_a     5.08221
_cell_length_b     5.08221
_cell_length_c     8.81954
_cell_angle_alpha  75.29018
_cell_angle_beta   104.70982
_cell_angle_gamma  120.01277
_cell_volume       188.58555
_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 0.50030 0.49970 0.49959 1.00000
  Ho1 Ho 0.12454 0.87546 0.37488 1.00000
  Ho2 Ho 0.62475 0.37525 0.87578 1.00000
  Ho3 Ho 0.00014 0.99986 0.99962 1.00000
  Fe1 Fe 0.56229 0.93839 0.18684 1.00000
  Fe2 Fe 0.06262 0.43708 0.68839 1.00000
  Fe3 Fe 0.06161 0.43771 0.18684 1.00000
  Fe4 Fe 0.56292 0.93738 0.68839 1.00000
  Co1 Co 0.81239 0.18761 0.43712 1.00000
  Co2 Co 0.31239 0.68761 0.93751 1.00000
  Co3 Co 0.56247 0.43753 0.18664 1.00000
  Co4 Co 0.06269 0.93731 0.68843 1.00000
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