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Y8Zn4In

Alexandria ALEX

Alex-ID: agm097656920 · Space group: Pm (#6)

Basic Information

Formula
Y8Zn4In
Alex-ID
agm097656920
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
348.38
ų
Cell a
3.7551
Å
Cell b
10.0247
Å
Cell c
10.9372
Å
α angle
122.21
°
β angle
89.99
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8Zn4In
Y
8.00 · 61.5%
Zn
4.00 · 30.8%
In
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1184
eV/atom
Formation energy
-0.1956
eV/atom
Corrected total energy
-62.1293
eV
Raw total energy
-62.1293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7850
Total magnetisation
-0.0019
μB

Additional Information

Prototype ID

AB4C8_1607_spg8

Decomposition

Y8ZnIn3 Y2Zn YZn

Computed at

2025-06-19 23:43:01

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: agm097656920).

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 agm097656920
data_agm097656920
_cell_length_a     3.75514
_cell_length_b     10.02474
_cell_length_c     10.93719
_cell_angle_alpha  122.20524
_cell_angle_beta   89.98603
_cell_angle_gamma  90.01869
_cell_volume       348.37708
_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 0.07702 0.30929 0.74666 1.00000
  Y2 Y 0.57702 0.64334 0.80973 1.00000
  Y3 Y 0.57714 0.63582 0.34872 1.00000
  Y4 Y 0.57757 0.03755 0.43775 1.00000
  Y5 Y 0.57696 0.99463 0.76709 1.00000
  Y6 Y 0.57599 0.37878 0.45486 1.00000
  Y7 Y 0.07681 0.28423 0.10416 1.00000
  Y8 Y 0.07710 0.73929 0.12402 1.00000
  Zn1 Zn 0.07682 0.91339 0.92574 1.00000
  Zn2 Zn 0.57682 0.45728 0.00803 1.00000
  Zn3 Zn 0.07682 0.67621 0.59952 1.00000
  Zn4 Zn 0.07715 0.89747 0.52841 1.00000
  In1 In 0.57678 0.03270 0.14531 1.00000
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