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Y2Er4Zn

Alexandria ALEX

Alex-ID: agm017459586 · Space group: I4/mmm (#139)

Basic Information

Formula
Y2Er4Zn
Alex-ID
agm017459586
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
201.26
ų
Cell a
16.2882
Å
Cell b
16.2882
Å
Cell c
16.2882
Å
α angle
167.54
°
β angle
167.54
°
γ angle
17.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Er4Zn
Y
2.00 · 28.6%
Er
4.00 · 57.1%
Zn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-0.0815
eV/atom
Corrected total energy
-33.0262
eV
Raw total energy
-33.0262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
9.5486
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C4_5302_spg2

Decomposition

YErZn YEr5 Y2Zn

Computed at

2025-04-20 05:10:31

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: agm017459586).

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 agm017459586
data_agm017459586
_cell_length_a     16.28824
_cell_length_b     16.28824
_cell_length_c     16.28824
_cell_angle_alpha  167.53661
_cell_angle_beta   167.53661
_cell_angle_gamma  17.66100
_cell_volume       201.26029
_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 0.36549 0.36549 0.00000 1.00000
  Y2 Y 0.63451 0.63451 0.00000 1.00000
  Er1 Er 0.05450 0.05450 0.00000 1.00000
  Er2 Er 0.94550 0.94550 0.00000 1.00000
  Er3 Er 0.21183 0.21183 0.00000 1.00000
  Er4 Er 0.78817 0.78817 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
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