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Y2Sc2Zn3

Alexandria ALEX

Alex-ID: agm011760622 · Space group: I4/mmm (#139)

Basic Information

Formula
Y2Sc2Zn3
Alex-ID
agm011760622
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
153.70
ų
Cell a
13.2024
Å
Cell b
13.2024
Å
Cell c
13.2024
Å
α angle
165.02
°
β angle
165.02
°
γ angle
21.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Sc2Zn3
Y
2.00 · 28.6%
Sc
2.00 · 28.6%
Zn
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-0.3031
eV/atom
Corrected total energy
-31.5453
eV
Raw total energy
-31.5453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
7.8033
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

Y2Zn ScZn

Computed at

2025-04-19 04:47:38

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: agm011760622).

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 agm011760622
data_agm011760622
_cell_length_a     13.20239
_cell_length_b     13.20239
_cell_length_c     13.20239
_cell_angle_alpha  165.02140
_cell_angle_beta   165.02140
_cell_angle_gamma  21.24415
_cell_volume       153.69984
_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 0.30306 0.30306 0.00000 1.00000
  Y2 Y 0.69694 0.69694 0.00000 1.00000
  Sc1 Sc 0.43735 0.43735 0.00000 1.00000
  Sc2 Sc 0.56265 0.56265 0.00000 1.00000
  Zn1 Zn 0.12274 0.12274 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Zn3 Zn 0.87726 0.87726 0.00000 1.00000
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