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Y3Zn8In3

Alexandria ALEX

Alex-ID: agm005680144 · Space group: Immm (#71)

Basic Information

Formula
Y3Zn8In3
Alex-ID
agm005680144
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
279.78
ų
Cell a
4.3535
Å
Cell b
8.4512
Å
Cell c
8.4512
Å
α angle
71.60
°
β angle
75.07
°
γ angle
75.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Zn8In3
Y
3.00 · 21.4%
Zn
8.00 · 57.1%
In
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-0.3264
eV/atom
Corrected total energy
-42.4940
eV
Raw total energy
-42.4940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
4.7461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Y3Zn22 YZnIn YIn3

Computed at

2023-06-29 11:43:16.061104

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: agm005680144).

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 agm005680144
data_agm005680144
_cell_length_a     4.35346
_cell_length_b     8.45124
_cell_length_c     8.45124
_cell_angle_alpha  71.60484
_cell_angle_beta   75.07445
_cell_angle_gamma  75.07445
_cell_volume       279.77741
_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 0.50000 1.00000
  Y2 Y 0.80323 0.19677 0.19677 1.00000
  Y3 Y 0.19677 0.80323 0.80323 1.00000
  Zn1 Zn 0.65482 0.08148 0.60888 1.00000
  Zn2 Zn 0.34518 0.91852 0.39112 1.00000
  Zn3 Zn 0.65482 0.60888 0.08148 1.00000
  Zn4 Zn 0.34518 0.39112 0.91852 1.00000
  Zn5 Zn 0.83399 0.79029 0.54172 1.00000
  Zn6 Zn 0.16601 0.20971 0.45828 1.00000
  Zn7 Zn 0.83399 0.54172 0.79029 1.00000
  Zn8 Zn 0.16601 0.45828 0.20971 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 1.00000 0.78152 0.21848 1.00000
  In3 In 0.00000 0.21848 0.78152 1.00000
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