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YFe2Co3

Alexandria ALEX

Alex-ID: agm002372088 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
YFe2Co3
Alex-ID
agm002372088
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
79.41
ų
Cell a
3.8812
Å
Cell b
4.8606
Å
Cell c
4.8606
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YFe2Co3
Y
1.00 · 16.7%
Co
3.00 · 50.0%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2555
eV/atom
Formation energy
0.1321
eV/atom
Corrected total energy
-43.9674
eV
Raw total energy
-43.9673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
17.1188
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Fe2Co Y3Fe2Co7

Computed at

2019-05-06 00:21:32

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: agm002372088).

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 agm002372088
data_agm002372088
_cell_length_a     3.88122
_cell_length_b     4.86064
_cell_length_c     4.86064
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       79.41195
_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 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Co3 Co 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.66667 0.33333 1.00000
  Fe2 Fe 0.00000 0.33333 0.66667 1.00000
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