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Y2Fe6Co6P7

Alexandria ALEX

Alex-ID: agm009693053 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Y2Fe6Co6P7
Alex-ID
agm009693053
Elements
4
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
251.29
ų
Cell a
9.0024
Å
Cell b
9.0024
Å
Cell c
3.5803
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Fe6Co6P7
Y
2.00 · 9.5%
Fe
6.00 · 28.6%
Co
6.00 · 28.6%
P
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.7540
eV/atom
Corrected total energy
-160.1471
eV
Raw total energy
-160.1471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4882
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B6C6D7_0_spg174

Decomposition

Y2Fe6Co6P7

Computed at

2024-04-23 17:58:22.453955

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: agm009693053).

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 agm009693053
data_agm009693053
_cell_length_a     9.00240
_cell_length_b     9.00240
_cell_length_c     3.58032
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       251.28657
_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
  Y2 Y 0.33333 0.66667 0.50000 1.00000
  Fe1 Fe 0.23337 0.95637 0.50000 1.00000
  Fe2 Fe 0.04363 0.27700 0.50000 1.00000
  Fe3 Fe 0.72300 0.76663 0.50000 1.00000
  Fe4 Fe 0.51557 0.45313 0.50000 1.00000
  Fe5 Fe 0.54687 0.06244 0.50000 1.00000
  Fe6 Fe 0.93756 0.48443 0.50000 1.00000
  Co1 Co 0.42460 0.20027 0.00000 1.00000
  Co2 Co 0.79973 0.22432 0.00000 1.00000
  Co3 Co 0.77568 0.57540 0.00000 1.00000
  Co4 Co 0.28530 0.38850 0.00000 1.00000
  Co5 Co 0.61150 0.89680 0.00000 1.00000
  Co6 Co 0.10320 0.71470 0.00000 1.00000
  P1 P 0.66667 0.33333 0.50000 1.00000
  P2 P 0.55776 0.62458 0.00000 1.00000
  P3 P 0.37542 0.93318 0.00000 1.00000
  P4 P 0.06682 0.44224 0.00000 1.00000
  P5 P 0.26011 0.21991 0.50000 1.00000
  P6 P 0.78009 0.04021 0.50000 1.00000
  P7 P 0.95979 0.73989 0.50000 1.00000
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