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Y2Zn3

Alexandria ALEX

Alex-ID: agm005508246 · Space group: C2/m (#12)

Basic Information

Formula
Y2Zn3
Alex-ID
agm005508246
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.22
ų
Cell a
7.9779
Å
Cell b
7.9779
Å
Cell c
8.1809
Å
α angle
86.70
°
β angle
86.70
°
γ angle
25.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Zn3
Y
4.00 · 40.0%
Zn
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2142
eV/atom
Formation energy
-0.1694
eV/atom
Corrected total energy
-35.2151
eV
Raw total energy
-35.2151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
7.8111
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3_703_spg12

Decomposition

YZn YZn2

Computed at

2023-03-20 13:35:48.285508

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: agm005508246).

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 agm005508246
data_agm005508246
_cell_length_a     7.97789
_cell_length_b     7.97789
_cell_length_c     8.18094
_cell_angle_alpha  86.69879
_cell_angle_beta   86.69879
_cell_angle_gamma  25.55471
_cell_volume       224.21945
_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 0.19552 0.19552 0.66581 1.00000
  Y2 Y 0.85697 0.85697 0.90986 1.00000
  Y3 Y 0.14303 0.14303 0.09014 1.00000
  Y4 Y 0.80448 0.80448 0.33419 1.00000
  Zn1 Zn 0.99527 0.99527 0.35101 1.00000
  Zn2 Zn 0.61556 0.61556 0.41113 1.00000
  Zn3 Zn 0.45713 0.45713 0.14264 1.00000
  Zn4 Zn 0.54287 0.54287 0.85736 1.00000
  Zn5 Zn 0.38444 0.38444 0.58887 1.00000
  Zn6 Zn 0.00473 0.00473 0.64899 1.00000
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