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YbZn2Fe

Alexandria ALEX

Alex-ID: agm002273232 · Space group: Cmcm (#63)

Basic Information

Formula
YbZn2Fe
Alex-ID
agm002273232
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
140.12
ų
Cell a
4.2273
Å
Cell b
5.2840
Å
Cell c
6.8415
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbZn2Fe
Zn
4.00 · 50.0%
Yb
2.00 · 25.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2170
eV/atom
Formation energy
-0.0470
eV/atom
Corrected total energy
-25.4665
eV
Raw total energy
-25.4665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
7.2795
Total magnetisation
4.0054
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

YbZn2 Fe

Computed at

2018-09-19 14:29:03

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: agm002273232).

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 agm002273232
data_agm002273232
_cell_length_a     4.22727
_cell_length_b     5.28396
_cell_length_c     6.84155
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.52610
_cell_volume       140.11511
_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
  Zn1 Zn 0.86045 0.71962 0.43916 1.00000
  Zn2 Zn 0.13955 0.28038 0.56084 1.00000
  Zn3 Zn 0.13955 0.28038 0.93916 1.00000
  Zn4 Zn 0.86045 0.71962 0.06084 1.00000
  Yb1 Yb 0.56789 0.13602 0.25000 1.00000
  Yb2 Yb 0.43211 0.86398 0.75000 1.00000
  Fe1 Fe 0.28258 0.56421 0.25000 1.00000
  Fe2 Fe 0.71742 0.43579 0.75000 1.00000
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