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YZnFe2

Alexandria ALEX

Alex-ID: agm002829348 · Space group: I-42d (#122)

Basic Information

Formula
YZnFe2
Alex-ID
agm002829348
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
143.12
ų
Cell a
4.0708
Å
Cell b
4.0708
Å
Cell c
9.1036
Å
α angle
77.08
°
β angle
77.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YZnFe2
Y
2.00 · 25.0%
Zn
2.00 · 25.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6072
eV/atom
Formation energy
0.4243
eV/atom
Corrected total energy
-45.9391
eV
Raw total energy
-45.9391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
9.2634
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Y2Fe7 YZn2 Fe

Computed at

2017-01-21 17:00:55

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: agm002829348).

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 agm002829348
data_agm002829348
_cell_length_a     4.07083
_cell_length_b     4.07083
_cell_length_c     9.10360
_cell_angle_alpha  77.08040
_cell_angle_beta   77.08040
_cell_angle_gamma  90.00000
_cell_volume       143.12158
_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 0.75000 0.25000 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.47667 0.12500 0.25000 1.00000
  Fe2 Fe 0.27333 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.52333 0.75000 1.00000
  Fe4 Fe 0.87500 0.72667 0.75000 1.00000
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