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YZn3Fe2

Alexandria ALEX

Alex-ID: agm034876694 · Space group: Cmmm (#65)

Basic Information

Formula
YZn3Fe2
Alex-ID
agm034876694
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
96.49
ų
Cell a
5.2421
Å
Cell b
5.2421
Å
Cell c
4.1601
Å
α angle
90.00
°
β angle
90.00
°
γ angle
122.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YZn3Fe2
Y
1.00 · 16.7%
Zn
3.00 · 50.0%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1454
eV/atom
Formation energy
-0.0967
eV/atom
Corrected total energy
-27.8034
eV
Raw total energy
-27.8034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
6.1066
Total magnetisation
4.0239
μB

Additional Information

Prototype ID

AB2C3_490_spg12

Decomposition

YZn3 Fe

Computed at

2024-09-13 13:58:06.583668

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: agm034876694).

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 agm034876694
data_agm034876694
_cell_length_a     5.24210
_cell_length_b     5.24210
_cell_length_c     4.16011
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.43221
_cell_volume       96.48742
_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 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.17840 0.82160 0.00000 1.00000
  Zn2 Zn 0.82160 0.17840 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
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