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Y3Zn7

Alexandria ALEX

Alex-ID: agm005508247 · Space group: C2/m (#12)

Basic Information

Formula
Y3Zn7
Alex-ID
agm005508247
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
200.27
ų
Cell a
7.7132
Å
Cell b
7.7132
Å
Cell c
6.2497
Å
α angle
78.73
°
β angle
78.73
°
γ angle
33.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Zn7
Y
3.00 · 30.0%
Zn
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0981
eV/atom
Formation energy
-0.2880
eV/atom
Corrected total energy
-31.2166
eV
Raw total energy
-31.2166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_7_spg12

Decomposition

YZn3 YZn2

Computed at

2023-03-20 13:59:04.968255

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: agm005508247).

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 agm005508247
data_agm005508247
_cell_length_a     7.71320
_cell_length_b     7.71320
_cell_length_c     6.24971
_cell_angle_alpha  78.72721
_cell_angle_beta   78.72721
_cell_angle_gamma  33.38088
_cell_volume       200.26889
_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 0.04259 0.04259 0.94430 1.00000
  Y2 Y 0.41659 0.41659 0.36595 1.00000
  Y3 Y 0.79087 0.79087 0.78943 1.00000
  Zn1 Zn 0.21126 0.21126 0.56044 1.00000
  Zn2 Zn 0.60260 0.60260 0.61912 1.00000
  Zn3 Zn 0.78901 0.78901 0.29204 1.00000
  Zn4 Zn 0.62201 0.62201 0.17345 1.00000
  Zn5 Zn 0.04385 0.04385 0.44221 1.00000
  Zn6 Zn 0.23087 0.23087 0.11440 1.00000
  Zn7 Zn 0.41701 0.41701 0.86531 1.00000
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