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Y4Zn

Alexandria ALEX

Alex-ID: agm005528752 · Space group: I-43m (#217)

Basic Information

Formula
Y4Zn
Alex-ID
agm005528752
Elements
2
Sites
20
Space group
I-43m (#217)
Crystal system
cubic
Volume
618.60
ų
Cell a
9.2970
Å
Cell b
9.2970
Å
Cell c
9.2970
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Zn
Y
16.00 · 80.0%
Zn
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2831
eV/atom
Formation energy
0.1340
eV/atom
Corrected total energy
-105.8412
eV
Raw total energy
-105.8412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.5771
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB4_2154_spg217

Decomposition

Y2Zn Y

Computed at

2023-10-31 08:48:02

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: agm005528752).

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 agm005528752
data_agm005528752
_cell_length_a     9.29702
_cell_length_b     9.29702
_cell_length_c     9.29702
_cell_angle_alpha  109.47118
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       618.59945
_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 0.48915 0.48915 0.48915 1.00000
  Y2 Y 0.00000 0.00000 0.51085 1.00000
  Y3 Y 0.00000 0.51085 0.00000 1.00000
  Y4 Y 0.51085 0.00000 0.00000 1.00000
  Y5 Y 0.00000 0.31917 0.31917 1.00000
  Y6 Y 1.00000 0.68083 0.68083 1.00000
  Y7 Y 0.31917 0.00000 0.31917 1.00000
  Y8 Y 0.68083 1.00000 0.68083 1.00000
  Y9 Y 0.31917 0.31917 0.00000 1.00000
  Y10 Y 0.68083 0.68083 1.00000 1.00000
  Y11 Y 0.50000 0.25000 0.75001 1.00000
  Y12 Y 0.50000 0.74999 0.25000 1.00000
  Y13 Y 0.75001 0.50000 0.25000 1.00000
  Y14 Y 0.25000 0.50000 0.74999 1.00000
  Y15 Y 0.25000 0.75001 0.50000 1.00000
  Y16 Y 0.74999 0.25000 0.50000 1.00000
  Zn1 Zn 0.82374 0.82374 0.82374 1.00000
  Zn2 Zn 0.00000 0.00000 0.17626 1.00000
  Zn3 Zn 0.00000 0.17626 0.00000 1.00000
  Zn4 Zn 0.17626 0.00000 0.00000 1.00000
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