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Y3(ZnIn2)2

Alexandria ALEX

Alex-ID: agm005601730 · Space group: C2/m (#12)

Basic Information

Formula
Y3(ZnIn2)2
Alex-ID
agm005601730
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.80
ų
Cell a
4.7535
Å
Cell b
5.9924
Å
Cell c
9.0390
Å
α angle
113.04
°
β angle
90.00
°
γ angle
113.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(ZnIn2)2
Y
3.00 · 33.3%
Zn
2.00 · 22.2%
In
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.4241
eV/atom
Corrected total energy
-36.8409
eV
Raw total energy
-36.8409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4144
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

Y3In5 YZnIn YIn3

Computed at

2023-06-29 07:30:07.210367

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: agm005601730).

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 agm005601730
data_agm005601730
_cell_length_a     4.75346
_cell_length_b     5.99240
_cell_length_c     9.03901
_cell_angle_alpha  113.03675
_cell_angle_beta   90.00000
_cell_angle_gamma  113.36730
_cell_volume       213.80428
_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 0.66559 0.33119 0.66364 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Y3 Y 0.33441 0.66881 0.33636 1.00000
  Zn1 Zn 0.61370 0.22741 0.28471 1.00000
  Zn2 Zn 0.38630 0.77259 0.71529 1.00000
  In1 In 0.71682 0.43365 0.06334 1.00000
  In2 In 0.28318 0.56635 0.93666 1.00000
  In3 In 0.94142 0.88285 0.61626 1.00000
  In4 In 0.05858 0.11715 0.38374 1.00000
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