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Y16Zn4FeCo3

Alexandria ALEX

Alex-ID: agm020731065 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Y16Zn4FeCo3
Alex-ID
agm020731065
Elements
4
Sites
24
Space group
R3m (#160)
Crystal system
trigonal
Volume
586.88
ų
Cell a
9.4112
Å
Cell b
9.4112
Å
Cell c
9.4112
Å
α angle
59.81
°
β angle
59.81
°
γ angle
59.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y16Zn4FeCo3
Y
16.00 · 66.7%
Zn
4.00 · 16.7%
Fe
1.00 · 4.2%
Co
3.00 · 12.5%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.1890
eV/atom
Corrected total energy
-142.8907
eV
Raw total energy
-142.8907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.7771
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D16_19_spg160

Decomposition

Y4ZnCo Y3Co Y2Zn YFe2

Computed at

2025-02-27 05:09:39

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: agm020731065).

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 agm020731065
data_agm020731065
_cell_length_a     9.41116
_cell_length_b     9.41116
_cell_length_c     9.41116
_cell_angle_alpha  59.81131
_cell_angle_beta   59.81131
_cell_angle_gamma  59.81131
_cell_volume       586.88104
_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 0.43965 0.05947 0.43965 1.00000
  Y2 Y 0.05947 0.43965 0.43965 1.00000
  Y3 Y 0.43965 0.43965 0.05947 1.00000
  Y4 Y 0.05812 0.43946 0.05812 1.00000
  Y5 Y 0.43946 0.05812 0.05812 1.00000
  Y6 Y 0.05812 0.05812 0.43946 1.00000
  Y7 Y 0.81123 0.18623 0.81123 1.00000
  Y8 Y 0.18623 0.81123 0.81123 1.00000
  Y9 Y 0.81123 0.81123 0.18623 1.00000
  Y10 Y 0.18732 0.80895 0.18732 1.00000
  Y11 Y 0.80895 0.18732 0.18732 1.00000
  Y12 Y 0.18732 0.18732 0.80895 1.00000
  Y13 Y 0.59963 0.59963 0.59963 1.00000
  Y14 Y 0.59902 0.59902 0.19973 1.00000
  Y15 Y 0.19973 0.59902 0.59902 1.00000
  Y16 Y 0.59902 0.19973 0.59902 1.00000
  Zn1 Zn 0.82584 0.82584 0.82584 1.00000
  Zn2 Zn 0.82573 0.82573 0.51949 1.00000
  Zn3 Zn 0.51949 0.82573 0.82573 1.00000
  Zn4 Zn 0.82573 0.51949 0.82573 1.00000
  Fe1 Fe 0.39025 0.39025 0.39025 1.00000
  Co1 Co 0.39098 0.39098 0.82558 1.00000
  Co2 Co 0.82558 0.39098 0.39098 1.00000
  Co3 Co 0.39098 0.82558 0.39098 1.00000
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